Molecule SMILES: OC1=NNC(=N)NC1=N
Rotational constants A, B, C (GHz): 3.22187, 1.47426, 1.01144
Dipole moment mu (Debye): 3.8344
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1080.0204
Zero-point vibrational energy (Hartree): 0.103438
Internal energy at 0 K (Hartree): -466.203745
Internal energy at 298.15 K (Hartree): -466.195894
Enthalpy at 298.15 K (Hartree): -466.19495
Free energy at 298.15 K (Hartree): -466.236855
Heat capacity at 298.15 K (cal/mol K): 29.509
Atomization energy at 0 K (kcal/mol): -1366.82755362
Atomization energy at 298.15 K (kcal/mol): -1374.342601404
Atomization enthalpy at 298.15 K (kcal/mol): -1382.046529397
Atomization free energy at 298.15 K (kcal/mol): -1270.236348268