Molecule SMILES: CC12CC(C1)C1CC2O1
Rotational constants A, B, C (GHz): 2.72001, 1.82586, 1.61055
Dipole moment mu (Debye): 1.5056
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 960.5972
Zero-point vibrational energy (Hartree): 0.18563
Internal energy at 0 K (Hartree): -387.038712
Internal energy at 298.15 K (Hartree): -387.031808
Enthalpy at 298.15 K (Hartree): -387.030864
Free energy at 298.15 K (Hartree): -387.069407
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -2005.946097629
Atomization energy at 298.15 K (kcal/mol): -2020.2784031891
Atomization enthalpy at 298.15 K (kcal/mol): -2032.133303217
Atomization free energy at 298.15 K (kcal/mol): -1862.5816264351