Molecule SMILES: CCN=C1NN=NC=N1
Rotational constants A, B, C (GHz): 4.79151, 0.97974, 0.85755
Dipole moment mu (Debye): 0.6662
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0942
HOMO-LUMO gap (Hartree): 0.1484
Electronic spatial extent r2 (Bohr^2): 1334.3673
Zero-point vibrational energy (Hartree): 0.125481
Internal energy at 0 K (Hartree): -430.219751
Internal energy at 298.15 K (Hartree): -430.211559
Enthalpy at 298.15 K (Hartree): -430.210615
Free energy at 298.15 K (Hartree): -430.253778
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1513.204695523
Atomization energy at 298.15 K (kcal/mol): -1522.283495735
Atomization enthalpy at 298.15 K (kcal/mol): -1531.173415738
Atomization free energy at 298.15 K (kcal/mol): -1404.073977824