Molecule SMILES: OC1=CNC(=N)N=C1O
Rotational constants A, B, C (GHz): 3.22926, 1.44308, 0.99738
Dipole moment mu (Debye): 2.6522
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1090.4395
Zero-point vibrational energy (Hartree): 0.103028
Internal energy at 0 K (Hartree): -470.054091
Internal energy at 298.15 K (Hartree): -470.04646
Enthalpy at 298.15 K (Hartree): -470.045515
Free energy at 298.15 K (Hartree): -470.086095
Heat capacity at 298.15 K (cal/mol K): 29.39
Atomization energy at 0 K (kcal/mol): -1433.793431573
Atomization energy at 298.15 K (kcal/mol): -1441.447158846
Atomization enthalpy at 298.15 K (kcal/mol): -1449.15045933
Atomization free energy at 298.15 K (kcal/mol): -1336.868391433