Molecule SMILES: OC1COC2(CC2)C=C1
Rotational constants A, B, C (GHz): 3.94106, 1.15549, 1.01093
Dipole moment mu (Debye): 1.6077
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1209.1248
Zero-point vibrational energy (Hartree): 0.159376
Internal energy at 0 K (Hartree): -423.010159
Internal energy at 298.15 K (Hartree): -423.001898
Enthalpy at 298.15 K (Hartree): -423.000954
Free energy at 298.15 K (Hartree): -423.042828
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1851.695600303
Atomization energy at 298.15 K (kcal/mol): -1863.398643153
Atomization enthalpy at 298.15 K (kcal/mol): -1874.067551171
Atomization free energy at 298.15 K (kcal/mol): -1722.684769975