Molecule SMILES: CN1N=CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.30212, 1.51155, 1.04369
Dipole moment mu (Debye): 1.9948
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1068.0341
Zero-point vibrational energy (Hartree): 0.101343
Internal energy at 0 K (Hartree): -470.037714
Internal energy at 298.15 K (Hartree): -470.02977
Enthalpy at 298.15 K (Hartree): -470.028825
Free energy at 298.15 K (Hartree): -470.071203
Heat capacity at 298.15 K (cal/mol K): 28.078
Atomization energy at 0 K (kcal/mol): -1423.51671668
Atomization energy at 298.15 K (kcal/mol): -1430.974033636
Atomization enthalpy at 298.15 K (kcal/mol): -1438.67733412
Atomization free energy at 298.15 K (kcal/mol): -1327.523527405