Molecule SMILES: C1OC2CC=CCOC12
Rotational constants A, B, C (GHz): 2.997, 1.58472, 1.13793
Dipole moment mu (Debye): 2.0445
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1076.778
Zero-point vibrational energy (Hartree): 0.161369
Internal energy at 0 K (Hartree): -423.005682
Internal energy at 298.15 K (Hartree): -422.998242
Enthalpy at 298.15 K (Hartree): -422.997298
Free energy at 298.15 K (Hartree): -423.03761
Heat capacity at 298.15 K (cal/mol K): 29.35
Atomization energy at 0 K (kcal/mol): -1848.88624251
Atomization energy at 298.15 K (kcal/mol): -1861.1044702491
Atomization enthalpy at 298.15 K (kcal/mol): -1871.773378267
Atomization free energy at 298.15 K (kcal/mol): -1719.4104280131