Molecule SMILES: NC1=CNC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.15055, 1.42742, 0.98491
Dipole moment mu (Debye): 6.0652
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1120.9573
Zero-point vibrational energy (Hartree): 0.115607
Internal energy at 0 K (Hartree): -450.179955
Internal energy at 298.15 K (Hartree): -450.172025
Enthalpy at 298.15 K (Hartree): -450.17108
Free energy at 298.15 K (Hartree): -450.212216
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1500.503285854
Atomization energy at 298.15 K (kcal/mol): -1508.85794068
Atomization enthalpy at 298.15 K (kcal/mol): -1517.154237169
Atomization free energy at 298.15 K (kcal/mol): -1397.001951394