Molecule SMILES: OC1C(NC1=O)C1CC1
Rotational constants A, B, C (GHz): 3.44011, 1.0269, 0.84593
Dipole moment mu (Debye): 2.9614
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1350.7144
Zero-point vibrational energy (Hartree): 0.147089
Internal energy at 0 K (Hartree): -439.084969
Internal energy at 298.15 K (Hartree): -439.076005
Enthalpy at 298.15 K (Hartree): -439.075061
Free energy at 298.15 K (Hartree): -439.119283
Heat capacity at 298.15 K (cal/mol K): 32.735
Atomization energy at 0 K (kcal/mol): -1750.035377249
Atomization energy at 298.15 K (kcal/mol): -1760.408101019
Atomization enthalpy at 298.15 K (kcal/mol): -1770.484013032
Atomization free energy at 298.15 K (kcal/mol): -1628.434173193