Molecule SMILES: C1OC2C1C1OC2C=C1
Rotational constants A, B, C (GHz): 3.03963, 1.89009, 1.86223
Dipole moment mu (Debye): 1.2378
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 833.842
Zero-point vibrational energy (Hartree): 0.139254
Internal energy at 0 K (Hartree): -421.791415
Internal energy at 298.15 K (Hartree): -421.785415
Enthalpy at 298.15 K (Hartree): -421.784471
Free energy at 298.15 K (Hartree): -421.821512
Heat capacity at 298.15 K (cal/mol K): 25.514
Atomization energy at 0 K (kcal/mol): -1714.774391521
Atomization energy at 298.15 K (kcal/mol): -1726.119126732
Atomization enthalpy at 298.15 K (kcal/mol): -1735.60204274
Atomization free energy at 298.15 K (kcal/mol): -1597.5205698171