Molecule SMILES: CC([NH+]1CCC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.97527, 1.13011, 0.95032
Dipole moment mu (Debye): 5.1448
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1291.5227
Zero-point vibrational energy (Hartree): 0.171009
Internal energy at 0 K (Hartree): -440.30147
Internal energy at 298.15 K (Hartree): -440.292377
Enthalpy at 298.15 K (Hartree): -440.291433
Free energy at 298.15 K (Hartree): -440.335753
Heat capacity at 298.15 K (cal/mol K): 33.435
Atomization energy at 0 K (kcal/mol): -1885.5490833441
Atomization energy at 298.15 K (kcal/mol): -1897.6179639411
Atomization enthalpy at 298.15 K (kcal/mol): -1908.879867964
Atomization free energy at 298.15 K (kcal/mol): -1750.5574647371