Molecule SMILES: CC12CC(C1)C(C)(O)C2
Rotational constants A, B, C (GHz): 2.90398, 1.31723, 1.29325
Dipole moment mu (Debye): 1.2971
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1154.5937
Zero-point vibrational energy (Hartree): 0.205815
Internal energy at 0 K (Hartree): -388.294695
Internal energy at 298.15 K (Hartree): -388.285832
Enthalpy at 298.15 K (Hartree): -388.284888
Free energy at 298.15 K (Hartree): -388.327121
Heat capacity at 298.15 K (cal/mol K): 36.502
Atomization energy at 0 K (kcal/mol): -2166.2351140621
Atomization energy at 298.15 K (kcal/mol): -2181.1152349791
Atomization enthalpy at 298.15 K (kcal/mol): -2194.156127017
Atomization free energy at 298.15 K (kcal/mol): -2010.585899175