Molecule SMILES: OC12COC(C1)C=C2
Rotational constants A, B, C (GHz): 3.49014, 2.33863, 1.99745
Dipole moment mu (Debye): 1.4659
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 732.6151
Zero-point vibrational energy (Hartree): 0.132007
Internal energy at 0 K (Hartree): -383.728551
Internal energy at 298.15 K (Hartree): -383.722225
Enthalpy at 298.15 K (Hartree): -383.721281
Free energy at 298.15 K (Hartree): -383.758463
Heat capacity at 298.15 K (cal/mol K): 26.108
Atomization energy at 0 K (kcal/mol): -1579.174716693
Atomization energy at 298.15 K (kcal/mol): -1589.425703717
Atomization enthalpy at 298.15 K (kcal/mol): -1598.316251229
Atomization free energy at 298.15 K (kcal/mol): -1470.931924229