Molecule SMILES: CC1C(C)C1CC1CO1
Rotational constants A, B, C (GHz): 2.95127, 0.97859, 0.87661
Dipole moment mu (Debye): 1.6254
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1453.7835
Zero-point vibrational energy (Hartree): 0.204507
Internal energy at 0 K (Hartree): -388.258341
Internal energy at 298.15 K (Hartree): -388.248239
Enthalpy at 298.15 K (Hartree): -388.247295
Free energy at 298.15 K (Hartree): -388.293888
Heat capacity at 298.15 K (cal/mol K): 37.125
Atomization energy at 0 K (kcal/mol): -2143.422651876
Atomization energy at 298.15 K (kcal/mol): -2157.5252891421
Atomization enthalpy at 298.15 K (kcal/mol): -2170.56618118
Atomization free energy at 298.15 K (kcal/mol): -1989.7318925781