Molecule SMILES: CN=C1C=C(N)NN=N1
Rotational constants A, B, C (GHz): 3.97066, 1.14496, 0.89525
Dipole moment mu (Debye): 5.531
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 1260.7787
Zero-point vibrational energy (Hartree): 0.124742
Internal energy at 0 K (Hartree): -430.216691
Internal energy at 298.15 K (Hartree): -430.208007
Enthalpy at 298.15 K (Hartree): -430.207063
Free energy at 298.15 K (Hartree): -430.250349
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1511.284517983
Atomization energy at 298.15 K (kcal/mol): -1520.054583767
Atomization enthalpy at 298.15 K (kcal/mol): -1528.94450377
Atomization free energy at 298.15 K (kcal/mol): -1401.9222494631