Molecule SMILES: C1CC(C1)C2(CC2)CO
Rotational constants A, B, C (GHz): 2.90204, 1.05028, 0.95017
Dipole moment mu (Debye): 1.4275
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1373.985
Zero-point vibrational energy (Hartree): 0.205951
Internal energy at 0 K (Hartree): -388.259344
Internal energy at 298.15 K (Hartree): -388.249813
Enthalpy at 298.15 K (Hartree): -388.248869
Free energy at 298.15 K (Hartree): -388.294038
Heat capacity at 298.15 K (cal/mol K): 36.281
Atomization energy at 0 K (kcal/mol): -2144.052043403
Atomization energy at 298.15 K (kcal/mol): -2158.512988308
Atomization enthalpy at 298.15 K (kcal/mol): -2171.553880346
Atomization free energy at 298.15 K (kcal/mol): -1989.8260189281