Molecule SMILES: CC1OC1C1CC=CC1
Rotational constants A, B, C (GHz): 3.65828, 1.02643, 0.9107
Dipole moment mu (Debye): 1.7412
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1354.9539
Zero-point vibrational energy (Hartree): 0.182774
Internal energy at 0 K (Hartree): -387.086844
Internal energy at 298.15 K (Hartree): -387.078038
Enthalpy at 298.15 K (Hartree): -387.077094
Free energy at 298.15 K (Hartree): -387.121098
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -2036.149360817
Atomization energy at 298.15 K (kcal/mol): -2049.288144259
Atomization enthalpy at 298.15 K (kcal/mol): -2061.143044287
Atomization free energy at 298.15 K (kcal/mol): -1895.018194154