Molecule SMILES: OC12C=CCC11CC2C1
Rotational constants A, B, C (GHz): 2.60987, 1.99923, 1.60584
Dipole moment mu (Debye): 1.7062
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 918.9364
Zero-point vibrational energy (Hartree): 0.161171
Internal energy at 0 K (Hartree): -385.823902
Internal energy at 298.15 K (Hartree): -385.817011
Enthalpy at 298.15 K (Hartree): -385.816067
Free energy at 298.15 K (Hartree): -385.854469
Heat capacity at 298.15 K (cal/mol K): 29.844
Atomization energy at 0 K (kcal/mol): -1871.493509253
Atomization energy at 298.15 K (kcal/mol): -1884.056866942
Atomization enthalpy at 298.15 K (kcal/mol): -1894.72577496
Atomization free energy at 298.15 K (kcal/mol): -1741.4196786791