Molecule SMILES: OC12CC3C(C1)C3C=C2
Rotational constants A, B, C (GHz): 2.8916, 1.86071, 1.60236
Dipole moment mu (Debye): 1.3207
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 912.5748
Zero-point vibrational energy (Hartree): 0.162231
Internal energy at 0 K (Hartree): -385.906709
Internal energy at 298.15 K (Hartree): -385.89995
Enthalpy at 298.15 K (Hartree): -385.899006
Free energy at 298.15 K (Hartree): -385.937109
Heat capacity at 298.15 K (cal/mol K): 29.598
Atomization energy at 0 K (kcal/mol): -1923.455647016
Atomization energy at 298.15 K (kcal/mol): -1936.101835893
Atomization enthalpy at 298.15 K (kcal/mol): -1946.770743911
Atomization free energy at 298.15 K (kcal/mol): -1793.277022439