Molecule SMILES: OC1COC2C=CCC12
Rotational constants A, B, C (GHz): 2.49115, 1.81391, 1.26443
Dipole moment mu (Debye): 1.0729
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1020.8789
Zero-point vibrational energy (Hartree): 0.161724
Internal energy at 0 K (Hartree): -423.03761
Internal energy at 298.15 K (Hartree): -423.029964
Enthalpy at 298.15 K (Hartree): -423.029019
Free energy at 298.15 K (Hartree): -423.070031
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1868.921349862
Atomization energy at 298.15 K (kcal/mol): -1881.010310747
Atomization enthalpy at 298.15 K (kcal/mol): -1891.678591256
Atomization free energy at 298.15 K (kcal/mol): -1739.754897302