Molecule SMILES: CC1(C)CC1(C)CO
Rotational constants A, B, C (GHz): 3.10978, 1.50172, 1.23339
Dipole moment mu (Debye): 1.3621
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1097.9562
Zero-point vibrational energy (Hartree): 0.197664
Internal energy at 0 K (Hartree): -350.19522
Internal energy at 298.15 K (Hartree): -350.185139
Enthalpy at 298.15 K (Hartree): -350.184195
Free energy at 298.15 K (Hartree): -350.229284
Heat capacity at 298.15 K (cal/mol K): 37.407
Atomization energy at 0 K (kcal/mol): -2007.6617072351
Atomization energy at 298.15 K (kcal/mol): -2020.8883419371
Atomization enthalpy at 298.15 K (kcal/mol): -2033.336865479
Atomization free energy at 298.15 K (kcal/mol): -1862.1674704951