Molecule SMILES: OC12CC3C1C=CC3C2
Rotational constants A, B, C (GHz): 2.91621, 1.78719, 1.65557
Dipole moment mu (Debye): 1.3693
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 912.3538
Zero-point vibrational energy (Hartree): 0.162169
Internal energy at 0 K (Hartree): -385.878832
Internal energy at 298.15 K (Hartree): -385.872121
Enthalpy at 298.15 K (Hartree): -385.871177
Free energy at 298.15 K (Hartree): -385.909332
Heat capacity at 298.15 K (cal/mol K): 29.079
Atomization energy at 0 K (kcal/mol): -1905.962578623
Atomization energy at 298.15 K (kcal/mol): -1918.638887932
Atomization enthalpy at 298.15 K (kcal/mol): -1929.30779595
Atomization free energy at 298.15 K (kcal/mol): -1775.846704946