Molecule SMILES: [NH3+]C1CCC(C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.84514, 1.23209, 1.04271
Dipole moment mu (Debye): 15.8888
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.1519
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1159
Electronic spatial extent r2 (Bohr^2): 1205.0539
Zero-point vibrational energy (Hartree): 0.173209
Internal energy at 0 K (Hartree): -440.254716
Internal energy at 298.15 K (Hartree): -440.245869
Enthalpy at 298.15 K (Hartree): -440.244925
Free energy at 298.15 K (Hartree): -440.288747
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1856.2105275581
Atomization energy at 298.15 K (kcal/mol): -1868.4337753691
Atomization enthalpy at 298.15 K (kcal/mol): -1879.6956793921
Atomization free energy at 298.15 K (kcal/mol): -1721.0607766831