Molecule SMILES: CCN1C=NCC1=N
Rotational constants A, B, C (GHz): 3.41144, 1.84474, 1.32001
Dipole moment mu (Debye): 1.1171
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 948.4604
Zero-point vibrational energy (Hartree): 0.143879
Internal energy at 0 K (Hartree): -360.073561
Internal energy at 298.15 K (Hartree): -360.065777
Enthalpy at 298.15 K (Hartree): -360.064833
Free energy at 298.15 K (Hartree): -360.106268
Heat capacity at 298.15 K (cal/mol K): 28.266
Atomization energy at 0 K (kcal/mol): -1622.525548449
Atomization energy at 298.15 K (kcal/mol): -1632.749552586
Atomization enthalpy at 298.15 K (kcal/mol): -1642.233096103
Atomization free energy at 298.15 K (kcal/mol): -1508.938889341