Molecule SMILES: CNC(=NCC=O)OC
Rotational constants A, B, C (GHz): 3.37207, 0.78732, 0.68488
Dipole moment mu (Debye): 4.705
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1652.6962
Zero-point vibrational energy (Hartree): 0.155774
Internal energy at 0 K (Hartree): -456.340725
Internal energy at 298.15 K (Hartree): -456.329573
Enthalpy at 298.15 K (Hartree): -456.328629
Free energy at 298.15 K (Hartree): -456.380342
Heat capacity at 298.15 K (cal/mol K): 36.228
Atomization energy at 0 K (kcal/mol): -1761.577777795
Atomization energy at 298.15 K (kcal/mol): -1771.465437108
Atomization enthalpy at 298.15 K (kcal/mol): -1782.134345126
Atomization free energy at 298.15 K (kcal/mol): -1636.310666161