Molecule SMILES: CC12CC1C1(O)CC1O2
Rotational constants A, B, C (GHz): 3.01856, 1.42958, 1.33417
Dipole moment mu (Debye): 1.9227
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1055.4622
Zero-point vibrational energy (Hartree): 0.158105
Internal energy at 0 K (Hartree): -422.990753
Internal energy at 298.15 K (Hartree): -422.982608
Enthalpy at 298.15 K (Hartree): -422.981664
Free energy at 298.15 K (Hartree): -423.022736
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -1839.5181606491
Atomization energy at 298.15 K (kcal/mol): -1851.2939945431
Atomization enthalpy at 298.15 K (kcal/mol): -1861.9629025611
Atomization free energy at 298.15 K (kcal/mol): -1710.0768591471