Molecule SMILES: O=CCC1CCN1C=O
Rotational constants A, B, C (GHz): 2.20353, 1.21447, 0.83382
Dipole moment mu (Debye): 5.4169
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1351.2144
Zero-point vibrational energy (Hartree): 0.146121
Internal energy at 0 K (Hartree): -439.101505
Internal energy at 298.15 K (Hartree): -439.092218
Enthalpy at 298.15 K (Hartree): -439.091274
Free energy at 298.15 K (Hartree): -439.137372
Heat capacity at 298.15 K (cal/mol K): 31.799
Atomization energy at 0 K (kcal/mol): -1760.411866073
Atomization energy at 298.15 K (kcal/mol): -1770.581904436
Atomization enthalpy at 298.15 K (kcal/mol): -1780.657816449
Atomization free energy at 298.15 K (kcal/mol): -1639.7851834941