Molecule SMILES: CC12CC(O1)C2(C)O
Rotational constants A, B, C (GHz): 2.73763, 2.0735, 1.9794
Dipole moment mu (Debye): 1.6033
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 834.8526
Zero-point vibrational energy (Hartree): 0.151278
Internal energy at 0 K (Hartree): -384.882419
Internal energy at 298.15 K (Hartree): -384.874256
Enthalpy at 298.15 K (Hartree): -384.873312
Free energy at 298.15 K (Hartree): -384.914087
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1675.3856515911
Atomization energy at 298.15 K (kcal/mol): -1686.26101007
Atomization enthalpy at 298.15 K (kcal/mol): -1696.337549592
Atomization free energy at 298.15 K (kcal/mol): -1554.873803159