Molecule SMILES: C1C2OC2C2=C1OC=C2
Rotational constants A, B, C (GHz): 4.0288, 1.57377, 1.22823
Dipole moment mu (Debye): 1.6036
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 961.9536
Zero-point vibrational energy (Hartree): 0.115222
Internal energy at 0 K (Hartree): -420.630114
Internal energy at 298.15 K (Hartree): -420.623926
Enthalpy at 298.15 K (Hartree): -420.622982
Free energy at 298.15 K (Hartree): -420.660606
Heat capacity at 298.15 K (cal/mol K): 25.1
Atomization energy at 0 K (kcal/mol): -1613.8991822261
Atomization energy at 298.15 K (kcal/mol): -1623.348840257
Atomization enthalpy at 298.15 K (kcal/mol): -1631.645764255
Atomization free energy at 298.15 K (kcal/mol): -1510.264188349