Molecule SMILES: C1CC12CC(C2)CO
Rotational constants A, B, C (GHz): 5.78365, 1.06329, 1.00871
Dipole moment mu (Debye): 1.3341
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1217.6943
Zero-point vibrational energy (Hartree): 0.176781
Internal energy at 0 K (Hartree): -348.973464
Internal energy at 298.15 K (Hartree): -348.965066
Enthalpy at 298.15 K (Hartree): -348.964121
Free energy at 298.15 K (Hartree): -349.006696
Heat capacity at 298.15 K (cal/mol K): 31.687
Atomization energy at 0 K (kcal/mol): -1868.850441345
Atomization energy at 298.15 K (kcal/mol): -1881.356068206
Atomization enthalpy at 298.15 K (kcal/mol): -1892.6179722289
Atomization free energy at 298.15 K (kcal/mol): -1736.205078889