Molecule SMILES: N=C1NC=NC(=N)N=C1
Rotational constants A, B, C (GHz): 3.21611, 1.50558, 1.13114
Dipole moment mu (Debye): 3.9235
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1028.098
Zero-point vibrational energy (Hartree): 0.104066
Internal energy at 0 K (Hartree): -429.060236
Internal energy at 298.15 K (Hartree): -429.053018
Enthalpy at 298.15 K (Hartree): -429.052074
Free energy at 298.15 K (Hartree): -429.092467
Heat capacity at 298.15 K (cal/mol K): 27.051
Atomization energy at 0 K (kcal/mol): -1413.450217302
Atomization energy at 298.15 K (kcal/mol): -1421.363105792
Atomization enthalpy at 298.15 K (kcal/mol): -1429.067033785
Atomization free energy at 298.15 K (kcal/mol): -1316.563455211