Molecule SMILES: COC12CC3=CCC1C23
Rotational constants A, B, C (GHz): 3.38047, 1.42202, 1.26395
Dipole moment mu (Debye): 1.537
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1064.2784
Zero-point vibrational energy (Hartree): 0.158834
Internal energy at 0 K (Hartree): -385.774996
Internal energy at 298.15 K (Hartree): -385.767178
Enthalpy at 298.15 K (Hartree): -385.766234
Free energy at 298.15 K (Hartree): -385.807177
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1840.804554099
Atomization energy at 298.15 K (kcal/mol): -1852.786210945
Atomization enthalpy at 298.15 K (kcal/mol): -1863.455118963
Atomization free energy at 298.15 K (kcal/mol): -1711.7435230511