Molecule SMILES: CC12CC(O)C1CO2
Rotational constants A, B, C (GHz): 3.53511, 1.89402, 1.54206
Dipole moment mu (Debye): 1.174
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 880.2009
Zero-point vibrational energy (Hartree): 0.153093
Internal energy at 0 K (Hartree): -384.908087
Internal energy at 298.15 K (Hartree): -384.900251
Enthalpy at 298.15 K (Hartree): -384.899307
Free energy at 298.15 K (Hartree): -384.940647
Heat capacity at 298.15 K (cal/mol K): 29.802
Atomization energy at 0 K (kcal/mol): -1691.4925526031
Atomization energy at 298.15 K (kcal/mol): -1702.5731065251
Atomization enthalpy at 298.15 K (kcal/mol): -1712.649646047
Atomization free energy at 298.15 K (kcal/mol): -1571.5404421991