Molecule SMILES: [NH3+]CC1(CCC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.01421, 1.64945, 1.10947
Dipole moment mu (Debye): 6.0469
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1158.9708
Zero-point vibrational energy (Hartree): 0.172208
Internal energy at 0 K (Hartree): -440.311867
Internal energy at 298.15 K (Hartree): -440.302988
Enthalpy at 298.15 K (Hartree): -440.302044
Free energy at 298.15 K (Hartree): -440.345608
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -1892.0732944171
Atomization energy at 298.15 K (kcal/mol): -1904.2764619401
Atomization enthalpy at 298.15 K (kcal/mol): -1915.5383659631
Atomization free energy at 298.15 K (kcal/mol): -1756.7415659321