Molecule SMILES: OCC1CC1C=O
Rotational constants A, B, C (GHz): 5.87951, 1.42621, 1.24696
Dipole moment mu (Debye): 2.6127
Isotropic polarizability alpha (Bohr^3): 59.3
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 926.6322
Zero-point vibrational energy (Hartree): 0.123723
Internal energy at 0 K (Hartree): -345.64189
Internal energy at 298.15 K (Hartree): -345.634288
Enthalpy at 298.15 K (Hartree): -345.633344
Free energy at 298.15 K (Hartree): -345.674029
Heat capacity at 298.15 K (cal/mol K): 26.593
Atomization energy at 0 K (kcal/mol): -1428.642210192
Atomization energy at 298.15 K (kcal/mol): -1437.2033154791
Atomization enthalpy at 298.15 K (kcal/mol): -1445.501494495
Atomization free energy at 298.15 K (kcal/mol): -1330.9239986761