Molecule SMILES: CC12CC1C1(C)C(O)C21
Rotational constants A, B, C (GHz): 2.29637, 1.55241, 1.23845
Dipole moment mu (Debye): 1.4431
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1142.0834
Zero-point vibrational energy (Hartree): 0.180687
Internal energy at 0 K (Hartree): -387.020662
Internal energy at 298.15 K (Hartree): -387.011525
Enthalpy at 298.15 K (Hartree): -387.010581
Free energy at 298.15 K (Hartree): -387.053628
Heat capacity at 298.15 K (cal/mol K): 36.019
Atomization energy at 0 K (kcal/mol): -1994.6195601791
Atomization energy at 298.15 K (kcal/mol): -2007.5506381421
Atomization enthalpy at 298.15 K (kcal/mol): -2019.40553817
Atomization free energy at 298.15 K (kcal/mol): -1852.6801619241