Molecule SMILES: CC1(C)CC=CC1(C)O
Rotational constants A, B, C (GHz): 1.88357, 1.7901, 1.46698
Dipole moment mu (Debye): 1.2011
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1099.0746
Zero-point vibrational energy (Hartree): 0.204142
Internal energy at 0 K (Hartree): -388.309776
Internal energy at 298.15 K (Hartree): -388.300063
Enthalpy at 298.15 K (Hartree): -388.299119
Free energy at 298.15 K (Hartree): -388.342944
Heat capacity at 298.15 K (cal/mol K): 39.011
Atomization energy at 0 K (kcal/mol): -2175.6985772911
Atomization energy at 298.15 K (kcal/mol): -2190.0453155581
Atomization enthalpy at 298.15 K (kcal/mol): -2203.086207596
Atomization free energy at 298.15 K (kcal/mol): -2020.5149740821