Molecule SMILES: N=C1C=NC=CN=C1
Rotational constants A, B, C (GHz): 3.65536, 2.2534, 1.4828
Dipole moment mu (Debye): 1.237
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0776
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 798.1031
Zero-point vibrational energy (Hartree): 0.09764
Internal energy at 0 K (Hartree): -357.639733
Internal energy at 298.15 K (Hartree): -357.633436
Enthalpy at 298.15 K (Hartree): -357.632492
Free energy at 298.15 K (Hartree): -357.67034
Heat capacity at 298.15 K (cal/mol K): 23.535
Atomization energy at 0 K (kcal/mol): -1350.979813825
Atomization energy at 298.15 K (kcal/mol): -1358.582712869
Atomization enthalpy at 298.15 K (kcal/mol): -1365.694272366
Atomization free energy at 298.15 K (kcal/mol): -1262.817309361