Molecule SMILES: C[NH+]1CCC1CC([O-])=O
Rotational constants A, B, C (GHz): 2.9433, 1.14216, 0.9318
Dipole moment mu (Debye): 5.6668
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1293.7115
Zero-point vibrational energy (Hartree): 0.17143
Internal energy at 0 K (Hartree): -440.302598
Internal energy at 298.15 K (Hartree): -440.293639
Enthalpy at 298.15 K (Hartree): -440.292694
Free energy at 298.15 K (Hartree): -440.336871
Heat capacity at 298.15 K (cal/mol K): 33.049
Atomization energy at 0 K (kcal/mol): -1886.2569134961
Atomization energy at 298.15 K (kcal/mol): -1898.4098802991
Atomization enthalpy at 298.15 K (kcal/mol): -1909.671156813
Atomization free energy at 298.15 K (kcal/mol): -1751.259019799