Molecule SMILES: N=C1C=CON=CC1=N
Rotational constants A, B, C (GHz): 2.65504, 1.69532, 1.08806
Dipole moment mu (Debye): 2.0664
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1038.4318
Zero-point vibrational energy (Hartree): 0.101787
Internal energy at 0 K (Hartree): -432.804987
Internal energy at 298.15 K (Hartree): -432.797585
Enthalpy at 298.15 K (Hartree): -432.796641
Free energy at 298.15 K (Hartree): -432.837713
Heat capacity at 298.15 K (cal/mol K): 27.416
Atomization energy at 0 K (kcal/mol): -1414.1542824
Atomization energy at 298.15 K (kcal/mol): -1421.952336743
Atomization enthalpy at 298.15 K (kcal/mol): -1429.6562647361
Atomization free energy at 298.15 K (kcal/mol): -1317.93832743