Molecule SMILES: CC(=N)N1C=NCC1=N
Rotational constants A, B, C (GHz): 2.75597, 1.56666, 1.01143
Dipole moment mu (Debye): 2.1325
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1137.7889
Zero-point vibrational energy (Hartree): 0.137934
Internal energy at 0 K (Hartree): -414.22184
Internal energy at 298.15 K (Hartree): -414.213777
Enthalpy at 298.15 K (Hartree): -414.212833
Free energy at 298.15 K (Hartree): -414.254651
Heat capacity at 298.15 K (cal/mol K): 30.311
Atomization energy at 0 K (kcal/mol): -1663.119733168
Atomization energy at 298.15 K (kcal/mol): -1673.168662294
Atomization enthalpy at 298.15 K (kcal/mol): -1682.651578302
Atomization free energy at 298.15 K (kcal/mol): -1546.848590558