Molecule SMILES: OCC12CC1CC2=O
Rotational constants A, B, C (GHz): 3.13991, 2.01299, 1.41193
Dipole moment mu (Debye): 3.3324
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 885.2223
Zero-point vibrational energy (Hartree): 0.130301
Internal energy at 0 K (Hartree): -383.726252
Internal energy at 298.15 K (Hartree): -383.718725
Enthalpy at 298.15 K (Hartree): -383.71778
Free energy at 298.15 K (Hartree): -383.758443
Heat capacity at 298.15 K (cal/mol K): 27.966
Atomization energy at 0 K (kcal/mol): -1577.732073502
Atomization energy at 298.15 K (kcal/mol): -1587.2294222171
Atomization enthalpy at 298.15 K (kcal/mol): -1596.11934222
Atomization free energy at 298.15 K (kcal/mol): -1470.919374049