Molecule SMILES: CC(=O)c1cnoc1
Rotational constants A, B, C (GHz): 4.98572, 1.5362, 1.18299
Dipole moment mu (Debye): 3.1775
Isotropic polarizability alpha (Bohr^3): 60.79
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 937.8894
Zero-point vibrational energy (Hartree): 0.095177
Internal energy at 0 K (Hartree): -398.614432
Internal energy at 298.15 K (Hartree): -398.607354
Enthalpy at 298.15 K (Hartree): -398.60641
Free energy at 298.15 K (Hartree): -398.646376
Heat capacity at 298.15 K (cal/mol K): 24.832
Atomization energy at 0 K (kcal/mol): -1359.3024656921
Atomization energy at 298.15 K (kcal/mol): -1366.415280207
Atomization enthalpy at 298.15 K (kcal/mol): -1373.526839704
Atomization free energy at 298.15 K (kcal/mol): -1272.083107255