Molecule SMILES: N=C1C=CC=NC=N1
Rotational constants A, B, C (GHz): 3.71909, 2.25838, 1.53667
Dipole moment mu (Debye): 2.6138
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 784.0967
Zero-point vibrational energy (Hartree): 0.098058
Internal energy at 0 K (Hartree): -357.652066
Internal energy at 298.15 K (Hartree): -357.645825
Enthalpy at 298.15 K (Hartree): -357.644881
Free energy at 298.15 K (Hartree): -357.682524
Heat capacity at 298.15 K (cal/mol K): 23.412
Atomization energy at 0 K (kcal/mol): -1358.718882322
Atomization energy at 298.15 K (kcal/mol): -1366.35692187
Atomization enthalpy at 298.15 K (kcal/mol): -1373.468481367
Atomization free energy at 298.15 K (kcal/mol): -1270.462879017