Molecule SMILES: OC1=CN=C(O)C(=N)N1
Rotational constants A, B, C (GHz): 3.20877, 1.43209, 0.99017
Dipole moment mu (Debye): 3.3143
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1094.7945
Zero-point vibrational energy (Hartree): 0.102934
Internal energy at 0 K (Hartree): -470.048723
Internal energy at 298.15 K (Hartree): -470.041202
Enthalpy at 298.15 K (Hartree): -470.040258
Free energy at 298.15 K (Hartree): -470.080509
Heat capacity at 298.15 K (cal/mol K): 29.395
Atomization energy at 0 K (kcal/mol): -1430.424963261
Atomization energy at 298.15 K (kcal/mol): -1438.147716524
Atomization enthalpy at 298.15 K (kcal/mol): -1445.851644517
Atomization free energy at 298.15 K (kcal/mol): -1333.363126159