Molecule SMILES: O=CC12CC(CC1)O2
Rotational constants A, B, C (GHz): 4.34114, 1.75249, 1.56772
Dipole moment mu (Debye): 2.6241
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 840.8916
Zero-point vibrational energy (Hartree): 0.130998
Internal energy at 0 K (Hartree): -383.726978
Internal energy at 298.15 K (Hartree): -383.72018
Enthalpy at 298.15 K (Hartree): -383.719236
Free energy at 298.15 K (Hartree): -383.758299
Heat capacity at 298.15 K (cal/mol K): 25.831
Atomization energy at 0 K (kcal/mol): -1578.187645036
Atomization energy at 298.15 K (kcal/mol): -1588.142447812
Atomization enthalpy at 298.15 K (kcal/mol): -1597.032995324
Atomization free energy at 298.15 K (kcal/mol): -1470.829012753