Molecule SMILES: CC12CC1C1(C)CC1O2
Rotational constants A, B, C (GHz): 2.94707, 1.42157, 1.32266
Dipole moment mu (Debye): 1.3712
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1104.5516
Zero-point vibrational energy (Hartree): 0.181974
Internal energy at 0 K (Hartree): -387.069002
Internal energy at 298.15 K (Hartree): -387.060583
Enthalpy at 298.15 K (Hartree): -387.059639
Free energy at 298.15 K (Hartree): -387.10124
Heat capacity at 298.15 K (cal/mol K): 34.096
Atomization energy at 0 K (kcal/mol): -2024.9533452391
Atomization energy at 298.15 K (kcal/mol): -2038.3349746641
Atomization enthalpy at 298.15 K (kcal/mol): -2050.189874692
Atomization free energy at 298.15 K (kcal/mol): -1882.5571204321