Molecule SMILES: CC12CC(C)(CC1)O2
Rotational constants A, B, C (GHz): 3.71605, 1.89498, 1.59852
Dipole moment mu (Debye): 1.4744
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 905.5283
Zero-point vibrational energy (Hartree): 0.177082
Internal energy at 0 K (Hartree): -349.009156
Internal energy at 298.15 K (Hartree): -349.001431
Enthalpy at 298.15 K (Hartree): -349.000486
Free energy at 298.15 K (Hartree): -349.040363
Heat capacity at 298.15 K (cal/mol K): 31.067
Atomization energy at 0 K (kcal/mol): -1891.2474925731
Atomization energy at 298.15 K (kcal/mol): -1904.1754329911
Atomization enthalpy at 298.15 K (kcal/mol): -1915.437337014
Atomization free energy at 298.15 K (kcal/mol): -1757.3314243921