Molecule SMILES: OC1COC2CCC=C12
Rotational constants A, B, C (GHz): 2.80679, 1.56464, 1.10303
Dipole moment mu (Debye): 1.7171
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1112.616
Zero-point vibrational energy (Hartree): 0.160896
Internal energy at 0 K (Hartree): -423.028674
Internal energy at 298.15 K (Hartree): -423.020735
Enthalpy at 298.15 K (Hartree): -423.019791
Free energy at 298.15 K (Hartree): -423.061498
Heat capacity at 298.15 K (cal/mol K): 30.531
Atomization energy at 0 K (kcal/mol): -1863.3139294381
Atomization energy at 298.15 K (kcal/mol): -1875.219030186
Atomization enthalpy at 298.15 K (kcal/mol): -1885.887938204
Atomization free energy at 298.15 K (kcal/mol): -1734.400363005