Molecule SMILES: N=C1C=NNN=NC1=N
Rotational constants A, B, C (GHz): 2.54164, 1.87727, 1.21827
Dipole moment mu (Debye): 3.3218
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0873
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 960.1103
Zero-point vibrational energy (Hartree): 0.090356
Internal energy at 0 K (Hartree): -445.015847
Internal energy at 298.15 K (Hartree): -445.008537
Enthalpy at 298.15 K (Hartree): -445.007593
Free energy at 298.15 K (Hartree): -445.048145
Heat capacity at 298.15 K (cal/mol K): 26.9
Atomization energy at 0 K (kcal/mol): -1236.991548957
Atomization energy at 298.15 K (kcal/mol): -1243.957526366
Atomization enthalpy at 298.15 K (kcal/mol): -1251.068458354
Atomization free energy at 298.15 K (kcal/mol): -1146.524203936