Molecule SMILES: CC12CC(O)(C1)C2
Rotational constants A, B, C (GHz): 5.90199, 2.00364, 1.99953
Dipole moment mu (Debye): 1.4144
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 730.5993
Zero-point vibrational energy (Hartree): 0.148237
Internal energy at 0 K (Hartree): -309.678595
Internal energy at 298.15 K (Hartree): -309.671798
Enthalpy at 298.15 K (Hartree): -309.670854
Free energy at 298.15 K (Hartree): -309.708628
Heat capacity at 298.15 K (cal/mol K): 26.957
Atomization energy at 0 K (kcal/mol): -1588.008160886
Atomization energy at 298.15 K (kcal/mol): -1598.8521439151
Atomization enthalpy at 298.15 K (kcal/mol): -1608.336314941
Atomization free energy at 298.15 K (kcal/mol): -1475.853477316