Molecule SMILES: CCOC(=N)CC(N)=O
Rotational constants A, B, C (GHz): 4.29728, 0.72884, 0.64973
Dipole moment mu (Debye): 4.3218
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1730.8922
Zero-point vibrational energy (Hartree): 0.157801
Internal energy at 0 K (Hartree): -456.39391
Internal energy at 298.15 K (Hartree): -456.383456
Enthalpy at 298.15 K (Hartree): -456.382511
Free energy at 298.15 K (Hartree): -456.430886
Heat capacity at 298.15 K (cal/mol K): 36.287
Atomization energy at 0 K (kcal/mol): -1794.9518439601
Atomization energy at 298.15 K (kcal/mol): -1805.277504555
Atomization enthalpy at 298.15 K (kcal/mol): -1815.945785064
Atomization free energy at 298.15 K (kcal/mol): -1668.0274810571