Molecule SMILES: COC1CC2C(C)C2O1
Rotational constants A, B, C (GHz): 2.74499, 1.33648, 1.20884
Dipole moment mu (Debye): 0.795
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1161.7497
Zero-point vibrational energy (Hartree): 0.182649
Internal energy at 0 K (Hartree): -424.214084
Internal energy at 298.15 K (Hartree): -424.205142
Enthalpy at 298.15 K (Hartree): -424.204198
Free energy at 298.15 K (Hartree): -424.247819
Heat capacity at 298.15 K (cal/mol K): 33.634
Atomization energy at 0 K (kcal/mol): -1979.3177532141
Atomization energy at 298.15 K (kcal/mol): -1992.3705679231
Atomization enthalpy at 298.15 K (kcal/mol): -2004.225467951
Atomization free energy at 298.15 K (kcal/mol): -1837.604885708