Molecule SMILES: OCCC(=N)OCC=O
Rotational constants A, B, C (GHz): 5.9373, 0.55281, 0.51053
Dipole moment mu (Debye): 1.1961
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 2042.9716
Zero-point vibrational energy (Hartree): 0.143899
Internal energy at 0 K (Hartree): -476.221738
Internal energy at 298.15 K (Hartree): -476.211178
Enthalpy at 298.15 K (Hartree): -476.210233
Free energy at 298.15 K (Hartree): -476.259588
Heat capacity at 298.15 K (cal/mol K): 35.085
Atomization energy at 0 K (kcal/mol): -1699.1833029071
Atomization energy at 298.15 K (kcal/mol): -1708.553894804
Atomization enthalpy at 298.15 K (kcal/mol): -1718.629179308
Atomization free energy at 298.15 K (kcal/mol): -1579.5449470031