Molecule SMILES: COC12CC1(O)C(=O)C2
Rotational constants A, B, C (GHz): 2.90651, 1.29163, 1.05876
Dipole moment mu (Debye): 3.8368
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1160.2627
Zero-point vibrational energy (Hartree): 0.13288
Internal energy at 0 K (Hartree): -458.928614
Internal energy at 298.15 K (Hartree): -458.91948
Enthalpy at 298.15 K (Hartree): -458.918536
Free energy at 298.15 K (Hartree): -458.962653
Heat capacity at 298.15 K (cal/mol K): 33.142
Atomization energy at 0 K (kcal/mol): -1664.1921460491
Atomization energy at 298.15 K (kcal/mol): -1673.5696405451
Atomization enthalpy at 298.15 K (kcal/mol): -1683.0525565531
Atomization free energy at 298.15 K (kcal/mol): -1549.155941151