Molecule SMILES: OC1CCC2(NC12)C=O
Rotational constants A, B, C (GHz): 3.56351, 1.21608, 1.03877
Dipole moment mu (Debye): 1.6268
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1151.3309
Zero-point vibrational energy (Hartree): 0.148364
Internal energy at 0 K (Hartree): -439.080798
Internal energy at 298.15 K (Hartree): -439.072728
Enthalpy at 298.15 K (Hartree): -439.071783
Free energy at 298.15 K (Hartree): -439.113753
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1747.4180372101
Atomization energy at 298.15 K (kcal/mol): -1758.351754026
Atomization enthalpy at 298.15 K (kcal/mol): -1768.42703853
Atomization free energy at 298.15 K (kcal/mol): -1624.9640484231