Molecule SMILES: C1C2OCC=C3COC123
Rotational constants A, B, C (GHz): 2.90891, 1.83586, 1.31062
Dipole moment mu (Debye): 1.674
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 964.7968
Zero-point vibrational energy (Hartree): 0.136794
Internal energy at 0 K (Hartree): -421.768882
Internal energy at 298.15 K (Hartree): -421.761883
Enthalpy at 298.15 K (Hartree): -421.760939
Free energy at 298.15 K (Hartree): -421.799967
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1700.6347312241
Atomization energy at 298.15 K (kcal/mol): -1711.352584944
Atomization enthalpy at 298.15 K (kcal/mol): -1720.835500952
Atomization free energy at 298.15 K (kcal/mol): -1584.000888412