Molecule SMILES: C[NH+]1CCC1C([O-])=O
Rotational constants A, B, C (GHz): 3.34544, 1.61301, 1.3395
Dipole moment mu (Debye): 5.0314
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 964.818
Zero-point vibrational energy (Hartree): 0.142662
Internal energy at 0 K (Hartree): -401.014906
Internal energy at 298.15 K (Hartree): -401.007056
Enthalpy at 298.15 K (Hartree): -401.006112
Free energy at 298.15 K (Hartree): -401.047391
Heat capacity at 298.15 K (cal/mol K): 28.534
Atomization energy at 0 K (kcal/mol): -1609.91826513
Atomization energy at 298.15 K (kcal/mol): -1620.100853673
Atomization enthalpy at 298.15 K (kcal/mol): -1629.58439719
Atomization free energy at 298.15 K (kcal/mol): -1496.2964655181