Molecule SMILES: COCC12CC(O)(C1)C2
Rotational constants A, B, C (GHz): 4.82204, 0.83538, 0.81448
Dipole moment mu (Debye): 2.047
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1493.886
Zero-point vibrational energy (Hartree): 0.181404
Internal energy at 0 K (Hartree): -424.166897
Internal energy at 298.15 K (Hartree): -424.157642
Enthalpy at 298.15 K (Hartree): -424.156698
Free energy at 298.15 K (Hartree): -424.20121
Heat capacity at 298.15 K (cal/mol K): 34.828
Atomization energy at 0 K (kcal/mol): -1949.7074860311
Atomization energy at 298.15 K (kcal/mol): -1962.5638904231
Atomization enthalpy at 298.15 K (kcal/mol): -1974.418790451
Atomization free energy at 298.15 K (kcal/mol): -1808.357318727