Molecule SMILES: CC1CC2(CC2O)C1O
Rotational constants A, B, C (GHz): 2.31911, 1.3216, 1.177
Dipole moment mu (Debye): 1.7479
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1189.6543
Zero-point vibrational energy (Hartree): 0.180639
Internal energy at 0 K (Hartree): -424.193857
Internal energy at 298.15 K (Hartree): -424.183991
Enthalpy at 298.15 K (Hartree): -424.183047
Free energy at 298.15 K (Hartree): -424.228882
Heat capacity at 298.15 K (cal/mol K): 36.782
Atomization energy at 0 K (kcal/mol): -1966.6251286711
Atomization energy at 298.15 K (kcal/mol): -1979.0981250641
Atomization enthalpy at 298.15 K (kcal/mol): -1990.953025092
Atomization free energy at 298.15 K (kcal/mol): -1825.7217477751