Molecule SMILES: CCN=c1cn[nH]nc1
Rotational constants A, B, C (GHz): 4.23607, 1.00909, 0.87261
Dipole moment mu (Debye): 1.6389
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1329.8118
Zero-point vibrational energy (Hartree): 0.137535
Internal energy at 0 K (Hartree): -414.16358
Internal energy at 298.15 K (Hartree): -414.155228
Enthalpy at 298.15 K (Hartree): -414.154283
Free energy at 298.15 K (Hartree): -414.197652
Heat capacity at 298.15 K (cal/mol K): 30.372
Atomization energy at 0 K (kcal/mol): -1626.561058828
Atomization energy at 298.15 K (kcal/mol): -1636.4286378531
Atomization enthalpy at 298.15 K (kcal/mol): -1645.910926352
Atomization free energy at 298.15 K (kcal/mol): -1511.081205067