Molecule SMILES: CN1C2CC(C2O)C1=O
Rotational constants A, B, C (GHz): 2.86078, 1.44125, 1.22915
Dipole moment mu (Debye): 2.7573
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1069.2846
Zero-point vibrational energy (Hartree): 0.148379
Internal energy at 0 K (Hartree): -439.087281
Internal energy at 298.15 K (Hartree): -439.079016
Enthalpy at 298.15 K (Hartree): -439.078072
Free energy at 298.15 K (Hartree): -439.120231
Heat capacity at 298.15 K (cal/mol K): 31.178
Atomization energy at 0 K (kcal/mol): -1751.4861780571
Atomization energy at 298.15 K (kcal/mol): -1762.2975306181
Atomization enthalpy at 298.15 K (kcal/mol): -1772.373442631
Atomization free energy at 298.15 K (kcal/mol): -1629.029051725