Molecule SMILES: CC1(CN1)C=O
Rotational constants A, B, C (GHz): 6.11932, 3.04137, 2.41582
Dipole moment mu (Debye): 3.0447
Isotropic polarizability alpha (Bohr^3): 50.74
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 553.6489
Zero-point vibrational energy (Hartree): 0.107129
Internal energy at 0 K (Hartree): -286.477365
Internal energy at 298.15 K (Hartree): -286.471021
Enthalpy at 298.15 K (Hartree): -286.470076
Free energy at 298.15 K (Hartree): -286.507087
Heat capacity at 298.15 K (cal/mol K): 22.432
Atomization energy at 0 K (kcal/mol): -1217.321024334
Atomization energy at 298.15 K (kcal/mol): -1224.893802946
Atomization enthalpy at 298.15 K (kcal/mol): -1232.005989952
Atomization free energy at 298.15 K (kcal/mol): -1133.846639609