Molecule SMILES: N=C1NC=CC=NC1=O
Rotational constants A, B, C (GHz): 2.58784, 1.83142, 1.15092
Dipole moment mu (Debye): 5.25
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 1001.8364
Zero-point vibrational energy (Hartree): 0.103734
Internal energy at 0 K (Hartree): -432.903407
Internal energy at 298.15 K (Hartree): -432.896146
Enthalpy at 298.15 K (Hartree): -432.895202
Free energy at 298.15 K (Hartree): -432.935807
Heat capacity at 298.15 K (cal/mol K): 27.024
Atomization energy at 0 K (kcal/mol): -1475.91371818
Atomization energy at 298.15 K (kcal/mol): -1483.800251292
Atomization enthalpy at 298.15 K (kcal/mol): -1491.504179285
Atomization free energy at 298.15 K (kcal/mol): -1379.493195276