Molecule SMILES: CC1C2CC=CC1C2O
Rotational constants A, B, C (GHz): 2.28388, 1.65657, 1.4232
Dipole moment mu (Debye): 1.1209
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1055.1045
Zero-point vibrational energy (Hartree): 0.184202
Internal energy at 0 K (Hartree): -387.086934
Internal energy at 298.15 K (Hartree): -387.078852
Enthalpy at 298.15 K (Hartree): -387.077908
Free energy at 298.15 K (Hartree): -387.118774
Heat capacity at 298.15 K (cal/mol K): 33.09
Atomization energy at 0 K (kcal/mol): -2036.205836627
Atomization energy at 298.15 K (kcal/mol): -2049.7989365851
Atomization enthalpy at 298.15 K (kcal/mol): -2061.653836613
Atomization free energy at 298.15 K (kcal/mol): -1893.559863238