Molecule SMILES: CC1=NNC(=N)N=C1
Rotational constants A, B, C (GHz): 5.72616, 1.61735, 1.27108
Dipole moment mu (Debye): 3.2641
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1451
Electronic spatial extent r2 (Bohr^2): 914.9862
Zero-point vibrational energy (Hartree): 0.10917
Internal energy at 0 K (Hartree): -374.915497
Internal energy at 298.15 K (Hartree): -374.908505
Enthalpy at 298.15 K (Hartree): -374.907561
Free energy at 298.15 K (Hartree): -374.946975
Heat capacity at 298.15 K (cal/mol K): 25.708
Atomization energy at 0 K (kcal/mol): -1375.077414443
Atomization energy at 298.15 K (kcal/mol): -1383.132119967
Atomization enthalpy at 298.15 K (kcal/mol): -1390.836675469
Atomization free energy at 298.15 K (kcal/mol): -1280.4678825131