Molecule SMILES: CCC1C=CCC11CO1
Rotational constants A, B, C (GHz): 2.39546, 1.41004, 1.02177
Dipole moment mu (Debye): 1.8131
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1246.0763
Zero-point vibrational energy (Hartree): 0.182321
Internal energy at 0 K (Hartree): -387.085854
Internal energy at 298.15 K (Hartree): -387.077047
Enthalpy at 298.15 K (Hartree): -387.076103
Free energy at 298.15 K (Hartree): -387.119641
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -2035.528126907
Atomization energy at 298.15 K (kcal/mol): -2048.6662828401
Atomization enthalpy at 298.15 K (kcal/mol): -2060.521182868
Atomization free energy at 298.15 K (kcal/mol): -1894.1039135411