Molecule SMILES: NC1=CNC(O)=NC1=N
Rotational constants A, B, C (GHz): 3.30199, 1.41659, 0.99237
Dipole moment mu (Debye): 3.9798
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1111.3121
Zero-point vibrational energy (Hartree): 0.115753
Internal energy at 0 K (Hartree): -450.180409
Internal energy at 298.15 K (Hartree): -450.172664
Enthalpy at 298.15 K (Hartree): -450.17172
Free energy at 298.15 K (Hartree): -450.212283
Heat capacity at 298.15 K (cal/mol K): 30.553
Atomization energy at 0 K (kcal/mol): -1500.78817494
Atomization energy at 298.15 K (kcal/mol): -1509.258918931
Atomization enthalpy at 298.15 K (kcal/mol): -1517.555842929
Atomization free energy at 298.15 K (kcal/mol): -1397.043994497