Molecule SMILES: CC12OC1C1CC1C=C2
Rotational constants A, B, C (GHz): 3.20888, 1.60517, 1.26802
Dipole moment mu (Debye): 1.7945
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1038.2203
Zero-point vibrational energy (Hartree): 0.160479
Internal energy at 0 K (Hartree): -385.881632
Internal energy at 298.15 K (Hartree): -385.874103
Enthalpy at 298.15 K (Hartree): -385.873158
Free energy at 298.15 K (Hartree): -385.913123
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1907.7196038231
Atomization energy at 298.15 K (kcal/mol): -1919.88261077
Atomization enthalpy at 298.15 K (kcal/mol): -1930.550891279
Atomization free energy at 298.15 K (kcal/mol): -1778.225591565