Molecule SMILES: C1C2OCC3=CCOC123
Rotational constants A, B, C (GHz): 3.17663, 1.77031, 1.29916
Dipole moment mu (Debye): 1.7197
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 966.2838
Zero-point vibrational energy (Hartree): 0.137237
Internal energy at 0 K (Hartree): -421.796004
Internal energy at 298.15 K (Hartree): -421.789079
Enthalpy at 298.15 K (Hartree): -421.788135
Free energy at 298.15 K (Hartree): -421.827244
Heat capacity at 298.15 K (cal/mol K): 27.723
Atomization energy at 0 K (kcal/mol): -1717.6540303221
Atomization energy at 298.15 K (kcal/mol): -1728.4183197081
Atomization enthalpy at 298.15 K (kcal/mol): -1737.901235716
Atomization free energy at 298.15 K (kcal/mol): -1601.117451405