Molecule SMILES: CN1N=NC(=N)C=C1N
Rotational constants A, B, C (GHz): 3.19594, 1.44692, 1.00374
Dipole moment mu (Debye): 6.6726
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1132.9672
Zero-point vibrational energy (Hartree): 0.125448
Internal energy at 0 K (Hartree): -430.221971
Internal energy at 298.15 K (Hartree): -430.213684
Enthalpy at 298.15 K (Hartree): -430.21274
Free energy at 298.15 K (Hartree): -430.254795
Heat capacity at 298.15 K (cal/mol K): 31.135
Atomization energy at 0 K (kcal/mol): -1514.597765503
Atomization energy at 298.15 K (kcal/mol): -1523.61695236
Atomization enthalpy at 298.15 K (kcal/mol): -1532.506872363
Atomization free energy at 298.15 K (kcal/mol): -1404.712154477