Molecule SMILES: NC(=N)NC(=O)OC=N
Rotational constants A, B, C (GHz): 5.19623, 0.79071, 0.68746
Dipole moment mu (Debye): 1.8254
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1540.2338
Zero-point vibrational energy (Hartree): 0.112713
Internal energy at 0 K (Hartree): -487.317451
Internal energy at 298.15 K (Hartree): -487.308316
Enthalpy at 298.15 K (Hartree): -487.307372
Free energy at 298.15 K (Hartree): -487.352184
Heat capacity at 298.15 K (cal/mol K): 32.305
Atomization energy at 0 K (kcal/mol): -1450.107410555
Atomization energy at 298.15 K (kcal/mol): -1457.705289527
Atomization enthalpy at 298.15 K (kcal/mol): -1466.002213525
Atomization free energy at 298.15 K (kcal/mol): -1347.901254671