Molecule SMILES: CC12CC1C(C)(O)C2
Rotational constants A, B, C (GHz): 3.6153, 1.66965, 1.44648
Dipole moment mu (Debye): 1.4305
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 968.1182
Zero-point vibrational energy (Hartree): 0.175565
Internal energy at 0 K (Hartree): -348.98706
Internal energy at 298.15 K (Hartree): -348.978607
Enthalpy at 298.15 K (Hartree): -348.977663
Free energy at 298.15 K (Hartree): -349.019042
Heat capacity at 298.15 K (cal/mol K): 33.304
Atomization energy at 0 K (kcal/mol): -1877.382053709
Atomization energy at 298.15 K (kcal/mol): -1889.8531675751
Atomization enthalpy at 298.15 K (kcal/mol): -1901.115699107
Atomization free energy at 298.15 K (kcal/mol): -1743.9523050031