Molecule SMILES: CC1CC2OCC1C2=O
Rotational constants A, B, C (GHz): 2.53846, 1.58061, 1.45154
Dipole moment mu (Debye): 2.6983
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1015.6898
Zero-point vibrational energy (Hartree): 0.161032
Internal energy at 0 K (Hartree): -423.046604
Internal energy at 298.15 K (Hartree): -423.038897
Enthalpy at 298.15 K (Hartree): -423.037952
Free energy at 298.15 K (Hartree): -423.07876
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1874.5651658081
Atomization energy at 298.15 K (kcal/mol): -1886.6158486441
Atomization enthalpy at 298.15 K (kcal/mol): -1897.2841291531
Atomization free energy at 298.15 K (kcal/mol): -1745.232423363