Molecule SMILES: CNC1=CC=CC(=N)O1
Rotational constants A, B, C (GHz): 2.78848, 1.43681, 0.95595
Dipole moment mu (Debye): 5.069
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1200.2546
Zero-point vibrational energy (Hartree): 0.136882
Internal energy at 0 K (Hartree): -418.043925
Internal energy at 298.15 K (Hartree): -418.035401
Enthalpy at 298.15 K (Hartree): -418.034457
Free energy at 298.15 K (Hartree): -418.077409
Heat capacity at 298.15 K (cal/mol K): 31.586
Atomization energy at 0 K (kcal/mol): -1712.3515792721
Atomization energy at 298.15 K (kcal/mol): -1722.111854258
Atomization enthalpy at 298.15 K (kcal/mol): -1731.594770266
Atomization free energy at 298.15 K (kcal/mol): -1596.862940385