Molecule SMILES: COC1C2C(O)C2C1C
Rotational constants A, B, C (GHz): 2.25731, 1.47669, 1.32277
Dipole moment mu (Debye): 2.6401
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1123.0102
Zero-point vibrational energy (Hartree): 0.182005
Internal energy at 0 K (Hartree): -424.183386
Internal energy at 298.15 K (Hartree): -424.174204
Enthalpy at 298.15 K (Hartree): -424.17326
Free energy at 298.15 K (Hartree): -424.216862
Heat capacity at 298.15 K (cal/mol K): 35.075
Atomization energy at 0 K (kcal/mol): -1960.054481932
Atomization energy at 298.15 K (kcal/mol): -1972.956694481
Atomization enthalpy at 298.15 K (kcal/mol): -1984.8115945091
Atomization free energy at 298.15 K (kcal/mol): -1818.1790895951