Molecule SMILES: OC1CC(=O)C1C1CN1
Rotational constants A, B, C (GHz): 2.16746, 1.70144, 1.1323
Dipole moment mu (Debye): 1.2509
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1095.2065
Zero-point vibrational energy (Hartree): 0.146901
Internal energy at 0 K (Hartree): -439.053203
Internal energy at 298.15 K (Hartree): -439.044544
Enthalpy at 298.15 K (Hartree): -439.0436
Free energy at 298.15 K (Hartree): -439.087327
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1730.1019263551
Atomization energy at 298.15 K (kcal/mol): -1740.66604037
Atomization enthalpy at 298.15 K (kcal/mol): -1750.7419523831
Atomization free energy at 298.15 K (kcal/mol): -1608.381495589