Molecule SMILES: CN=CNc1c[nH]nc1
Rotational constants A, B, C (GHz): 4.78524, 0.90271, 0.76302
Dipole moment mu (Debye): 4.255
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1455.6124
Zero-point vibrational energy (Hartree): 0.137857
Internal energy at 0 K (Hartree): -414.201809
Internal energy at 298.15 K (Hartree): -414.193214
Enthalpy at 298.15 K (Hartree): -414.192269
Free energy at 298.15 K (Hartree): -414.235563
Heat capacity at 298.15 K (cal/mol K): 31.283
Atomization energy at 0 K (kcal/mol): -1650.550100389
Atomization energy at 298.15 K (kcal/mol): -1660.265194727
Atomization enthalpy at 298.15 K (kcal/mol): -1669.747483226
Atomization free energy at 298.15 K (kcal/mol): -1534.870698766