Molecule SMILES: N=C1OCCOCC=C1
Rotational constants A, B, C (GHz): 2.68594, 1.58036, 1.15253
Dipole moment mu (Debye): 1.3997
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1073.2492
Zero-point vibrational energy (Hartree): 0.149505
Internal energy at 0 K (Hartree): -439.073141
Internal energy at 298.15 K (Hartree): -439.065242
Enthalpy at 298.15 K (Hartree): -439.064298
Free energy at 298.15 K (Hartree): -439.1057
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1742.6132007971
Atomization energy at 298.15 K (kcal/mol): -1753.6542216521
Atomization enthalpy at 298.15 K (kcal/mol): -1763.730133665
Atomization free energy at 298.15 K (kcal/mol): -1619.910718446