Molecule SMILES: CC12CC(C1)C1(CC1)O2
Rotational constants A, B, C (GHz): 3.34288, 1.39905, 1.29257
Dipole moment mu (Debye): 1.3612
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1096.2441
Zero-point vibrational energy (Hartree): 0.182703
Internal energy at 0 K (Hartree): -387.064652
Internal energy at 298.15 K (Hartree): -387.056743
Enthalpy at 298.15 K (Hartree): -387.055799
Free energy at 298.15 K (Hartree): -387.096453
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -2022.2236810891
Atomization energy at 298.15 K (kcal/mol): -2035.9253401041
Atomization enthalpy at 298.15 K (kcal/mol): -2047.780240132
Atomization free energy at 298.15 K (kcal/mol): -1879.5532348491