Molecule SMILES: OC1=CC=NC(=N)O1
Rotational constants A, B, C (GHz): 3.8819, 2.10083, 1.36313
Dipole moment mu (Debye): 3.0659
Isotropic polarizability alpha (Bohr^3): 62.28
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 818.0857
Zero-point vibrational energy (Hartree): 0.085329
Internal energy at 0 K (Hartree): -414.696069
Internal energy at 298.15 K (Hartree): -414.689769
Enthalpy at 298.15 K (Hartree): -414.688824
Free energy at 298.15 K (Hartree): -414.726735
Heat capacity at 298.15 K (cal/mol K): 23.719
Atomization energy at 0 K (kcal/mol): -1261.9262465811
Atomization energy at 298.15 K (kcal/mol): -1268.6380828451
Atomization enthalpy at 298.15 K (kcal/mol): -1275.156018828
Atomization free energy at 298.15 K (kcal/mol): -1180.282305609