Molecule SMILES: CC1C2OCC1(O)C2=O
Rotational constants A, B, C (GHz): 2.259, 1.72485, 1.47496
Dipole moment mu (Debye): 2.013
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 979.7177
Zero-point vibrational energy (Hartree): 0.135035
Internal energy at 0 K (Hartree): -458.943977
Internal energy at 298.15 K (Hartree): -458.935702
Enthalpy at 298.15 K (Hartree): -458.934758
Free energy at 298.15 K (Hartree): -458.976475
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1673.8325668161
Atomization energy at 298.15 K (kcal/mol): -1683.7490915431
Atomization enthalpy at 298.15 K (kcal/mol): -1693.232007551
Atomization free energy at 298.15 K (kcal/mol): -1557.829370549