Molecule SMILES: N=C1C=CN=CC=N1
Rotational constants A, B, C (GHz): 3.73173, 2.24083, 1.52544
Dipole moment mu (Debye): 2.3072
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0947
HOMO-LUMO gap (Hartree): 0.1491
Electronic spatial extent r2 (Bohr^2): 787.5476
Zero-point vibrational energy (Hartree): 0.097735
Internal energy at 0 K (Hartree): -357.644244
Internal energy at 298.15 K (Hartree): -357.638002
Enthalpy at 298.15 K (Hartree): -357.637058
Free energy at 298.15 K (Hartree): -357.674729
Heat capacity at 298.15 K (cal/mol K): 23.494
Atomization energy at 0 K (kcal/mol): -1353.810506924
Atomization energy at 298.15 K (kcal/mol): -1361.447918963
Atomization enthalpy at 298.15 K (kcal/mol): -1368.55947846
Atomization free energy at 298.15 K (kcal/mol): -1265.571446362