Molecule SMILES: CC12CC(O)C(O1)C2=O
Rotational constants A, B, C (GHz): 2.6777, 1.55518, 1.26182
Dipole moment mu (Debye): 1.8154
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1032.0695
Zero-point vibrational energy (Hartree): 0.134996
Internal energy at 0 K (Hartree): -458.95712
Internal energy at 298.15 K (Hartree): -458.949008
Enthalpy at 298.15 K (Hartree): -458.948064
Free energy at 298.15 K (Hartree): -458.989607
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1682.0799176031
Atomization energy at 298.15 K (kcal/mol): -1692.098726297
Atomization enthalpy at 298.15 K (kcal/mol): -1701.581642305
Atomization free energy at 298.15 K (kcal/mol): -1566.069818737