Molecule SMILES: CC12CC(O)(C1)CO2
Rotational constants A, B, C (GHz): 4.07504, 1.81771, 1.59394
Dipole moment mu (Debye): 1.2012
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 863.2413
Zero-point vibrational energy (Hartree): 0.153631
Internal energy at 0 K (Hartree): -384.924622
Internal energy at 298.15 K (Hartree): -384.917269
Enthalpy at 298.15 K (Hartree): -384.916325
Free energy at 298.15 K (Hartree): -384.955467
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1701.8684139181
Atomization energy at 298.15 K (kcal/mol): -1713.252054687
Atomization enthalpy at 298.15 K (kcal/mol): -1723.328594209
Atomization free energy at 298.15 K (kcal/mol): -1580.840125579