Molecule SMILES: CC12CC(O)C1(C)C2O
Rotational constants A, B, C (GHz): 2.3539, 1.41316, 1.16881
Dipole moment mu (Debye): 0.7929
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1167.866
Zero-point vibrational energy (Hartree): 0.179977
Internal energy at 0 K (Hartree): -424.197847
Internal energy at 298.15 K (Hartree): -424.187861
Enthalpy at 298.15 K (Hartree): -424.186917
Free energy at 298.15 K (Hartree): -424.23189
Heat capacity at 298.15 K (cal/mol K): 37.77
Atomization energy at 0 K (kcal/mol): -1969.1288895811
Atomization energy at 298.15 K (kcal/mol): -1981.526584894
Atomization enthalpy at 298.15 K (kcal/mol): -1993.381484922
Atomization free energy at 298.15 K (kcal/mol): -1827.6092948471