Molecule SMILES: CC12CC(OC1)C2(C)C
Rotational constants A, B, C (GHz): 2.01382, 1.83943, 1.53439
Dipole moment mu (Debye): 1.6997
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1062.515
Zero-point vibrational energy (Hartree): 0.205614
Internal energy at 0 K (Hartree): -388.279231
Internal energy at 298.15 K (Hartree): -388.270233
Enthalpy at 298.15 K (Hartree): -388.269289
Free energy at 298.15 K (Hartree): -388.311873
Heat capacity at 298.15 K (cal/mol K): 36.252
Atomization energy at 0 K (kcal/mol): -2156.531314886
Atomization energy at 298.15 K (kcal/mol): -2171.3267220881
Atomization enthalpy at 298.15 K (kcal/mol): -2184.367614126
Atomization free energy at 298.15 K (kcal/mol): -2001.017641943