Molecule SMILES: CCN1C=CC(=N)N=C1
Rotational constants A, B, C (GHz): 4.4968, 1.03088, 0.90638
Dipole moment mu (Debye): 6.5239
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1312.0463
Zero-point vibrational energy (Hartree): 0.150124
Internal energy at 0 K (Hartree): -398.168569
Internal energy at 298.15 K (Hartree): -398.160304
Enthalpy at 298.15 K (Hartree): -398.15936
Free energy at 298.15 K (Hartree): -398.202103
Heat capacity at 298.15 K (cal/mol K): 30.772
Atomization energy at 0 K (kcal/mol): -1778.295872573
Atomization energy at 298.15 K (kcal/mol): -1789.107225134
Atomization enthalpy at 298.15 K (kcal/mol): -1799.183137147
Atomization free energy at 298.15 K (kcal/mol): -1656.1010450031