Molecule SMILES: N=C1C=NC=CC=N1
Rotational constants A, B, C (GHz): 3.55189, 2.3586, 1.60158
Dipole moment mu (Debye): 2.8058
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 769.0619
Zero-point vibrational energy (Hartree): 0.097886
Internal energy at 0 K (Hartree): -357.650615
Internal energy at 298.15 K (Hartree): -357.644394
Enthalpy at 298.15 K (Hartree): -357.64345
Free energy at 298.15 K (Hartree): -357.681
Heat capacity at 298.15 K (cal/mol K): 23.431
Atomization energy at 0 K (kcal/mol): -1357.808366763
Atomization energy at 298.15 K (kcal/mol): -1365.458956491
Atomization enthalpy at 298.15 K (kcal/mol): -1372.570515988
Atomization free energy at 298.15 K (kcal/mol): -1269.506555301