Molecule SMILES: CC12CC(O1)C1(CC1)C2
Rotational constants A, B, C (GHz): 3.61719, 1.30196, 1.2357
Dipole moment mu (Debye): 1.5662
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1126.2987
Zero-point vibrational energy (Hartree): 0.182984
Internal energy at 0 K (Hartree): -387.065527
Internal energy at 298.15 K (Hartree): -387.057543
Enthalpy at 298.15 K (Hartree): -387.056598
Free energy at 298.15 K (Hartree): -387.097507
Heat capacity at 298.15 K (cal/mol K): 32.704
Atomization energy at 0 K (kcal/mol): -2022.772751464
Atomization energy at 298.15 K (kcal/mol): -2036.4273473041
Atomization enthalpy at 298.15 K (kcal/mol): -2048.281619823
Atomization free energy at 298.15 K (kcal/mol): -1880.2146293351