Molecule SMILES: NC1=NOC(=N)NC1=N
Rotational constants A, B, C (GHz): 3.2605, 1.48133, 1.01944
Dipole moment mu (Debye): 2.5041
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1078.3505
Zero-point vibrational energy (Hartree): 0.102472
Internal energy at 0 K (Hartree): -466.178933
Internal energy at 298.15 K (Hartree): -466.171114
Enthalpy at 298.15 K (Hartree): -466.17017
Free energy at 298.15 K (Hartree): -466.211365
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1351.257800312
Atomization energy at 298.15 K (kcal/mol): -1358.792928384
Atomization enthalpy at 298.15 K (kcal/mol): -1366.496856377
Atomization free energy at 298.15 K (kcal/mol): -1254.241143858