Molecule SMILES: CC1C(O)C1C1(C)CO1
Rotational constants A, B, C (GHz): 2.35935, 1.39104, 1.1077
Dipole moment mu (Debye): 2.8365
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1198.1214
Zero-point vibrational energy (Hartree): 0.180435
Internal energy at 0 K (Hartree): -424.185691
Internal energy at 298.15 K (Hartree): -424.176019
Enthalpy at 298.15 K (Hartree): -424.175075
Free energy at 298.15 K (Hartree): -424.220007
Heat capacity at 298.15 K (cal/mol K): 36.732
Atomization energy at 0 K (kcal/mol): -1961.5008901771
Atomization energy at 298.15 K (kcal/mol): -1974.095623316
Atomization enthalpy at 298.15 K (kcal/mol): -1985.950523344
Atomization free energy at 298.15 K (kcal/mol): -1820.1526054