Molecule SMILES: C1C=C2CC=CC22OC12
Rotational constants A, B, C (GHz): 3.2641, 1.79018, 1.29965
Dipole moment mu (Debye): 1.9962
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 968.1239
Zero-point vibrational energy (Hartree): 0.137814
Internal energy at 0 K (Hartree): -384.68705
Internal energy at 298.15 K (Hartree): -384.680444
Enthalpy at 298.15 K (Hartree): -384.6795
Free energy at 298.15 K (Hartree): -384.717677
Heat capacity at 298.15 K (cal/mol K): 27.458
Atomization energy at 0 K (kcal/mol): -1785.9602674991
Atomization energy at 298.15 K (kcal/mol): -1796.9253597651
Atomization enthalpy at 298.15 K (kcal/mol): -1806.408275773
Atomization free energy at 298.15 K (kcal/mol): -1669.2950492371