Molecule SMILES: OC1CC=CC11COC1
Rotational constants A, B, C (GHz): 2.80156, 1.45521, 1.2113
Dipole moment mu (Debye): 2.7925
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1081.8049
Zero-point vibrational energy (Hartree): 0.160032
Internal energy at 0 K (Hartree): -423.00752
Internal energy at 298.15 K (Hartree): -422.99942
Enthalpy at 298.15 K (Hartree): -422.998476
Free energy at 298.15 K (Hartree): -423.040489
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1850.0396040521
Atomization energy at 298.15 K (kcal/mol): -1861.843675851
Atomization enthalpy at 298.15 K (kcal/mol): -1872.512583869
Atomization free energy at 298.15 K (kcal/mol): -1721.2170264241