Molecule SMILES: C1COCC1=C2COC2
Rotational constants A, B, C (GHz): 4.55075, 0.92698, 0.79501
Dipole moment mu (Debye): 1.28
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1414.7184
Zero-point vibrational energy (Hartree): 0.159802
Internal energy at 0 K (Hartree): -422.999584
Internal energy at 298.15 K (Hartree): -422.9913
Enthalpy at 298.15 K (Hartree): -422.990356
Free energy at 298.15 K (Hartree): -423.033336
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1845.0596926281
Atomization energy at 298.15 K (kcal/mol): -1856.7483027711
Atomization enthalpy at 298.15 K (kcal/mol): -1867.417210789
Atomization free energy at 298.15 K (kcal/mol): -1716.7284545471