Molecule SMILES: OCCOC1CN=CO1
Rotational constants A, B, C (GHz): 4.46515, 0.83743, 0.76207
Dipole moment mu (Debye): 1.4852
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1479.4671
Zero-point vibrational energy (Hartree): 0.148006
Internal energy at 0 K (Hartree): -476.225395
Internal energy at 298.15 K (Hartree): -476.216661
Enthalpy at 298.15 K (Hartree): -476.215717
Free energy at 298.15 K (Hartree): -476.260237
Heat capacity at 298.15 K (cal/mol K): 31.107
Atomization energy at 0 K (kcal/mol): -1701.4781033201
Atomization energy at 298.15 K (kcal/mol): -1711.994526651
Atomization enthalpy at 298.15 K (kcal/mol): -1722.070438664
Atomization free energy at 298.15 K (kcal/mol): -1579.952200344