Molecule SMILES: C1OC2COCC1C=C2
Rotational constants A, B, C (GHz): 2.25231, 2.04053, 1.79195
Dipole moment mu (Debye): 1.0303
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 905.3639
Zero-point vibrational energy (Hartree): 0.162669
Internal energy at 0 K (Hartree): -423.021155
Internal energy at 298.15 K (Hartree): -423.014205
Enthalpy at 298.15 K (Hartree): -423.013261
Free energy at 298.15 K (Hartree): -423.052208
Heat capacity at 298.15 K (cal/mol K): 28.52
Atomization energy at 0 K (kcal/mol): -1858.5956892671
Atomization energy at 298.15 K (kcal/mol): -1871.121396416
Atomization enthalpy at 298.15 K (kcal/mol): -1881.790304434
Atomization free energy at 298.15 K (kcal/mol): -1728.570804395