Molecule SMILES: OC1=CC=CC(=N)N=C1
Rotational constants A, B, C (GHz): 3.22077, 1.37548, 1.02083
Dipole moment mu (Debye): 3.4166
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.1441
Electronic spatial extent r2 (Bohr^2): 1114.2086
Zero-point vibrational energy (Hartree): 0.114138
Internal energy at 0 K (Hartree): -416.825142
Internal energy at 298.15 K (Hartree): -416.817641
Enthalpy at 298.15 K (Hartree): -416.816697
Free energy at 298.15 K (Hartree): -416.857256
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1575.4058976391
Atomization energy at 298.15 K (kcal/mol): -1584.031008844
Atomization enthalpy at 298.15 K (kcal/mol): -1592.327932842
Atomization free energy at 298.15 K (kcal/mol): -1472.4285331941