Molecule SMILES: COC1C2CC(O2)C1C
Rotational constants A, B, C (GHz): 2.4988, 1.56491, 1.18335
Dipole moment mu (Debye): 2.2534
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1136.0149
Zero-point vibrational energy (Hartree): 0.182721
Internal energy at 0 K (Hartree): -424.193781
Internal energy at 298.15 K (Hartree): -424.185149
Enthalpy at 298.15 K (Hartree): -424.184205
Free energy at 298.15 K (Hartree): -424.227026
Heat capacity at 298.15 K (cal/mol K): 32.983
Atomization energy at 0 K (kcal/mol): -1966.5774379871
Atomization energy at 298.15 K (kcal/mol): -1979.8247804861
Atomization enthalpy at 298.15 K (kcal/mol): -1991.679680514
Atomization free energy at 298.15 K (kcal/mol): -1824.5570910711