Molecule SMILES: CN1C(=N)C=CN=C1O
Rotational constants A, B, C (GHz): 2.40959, 1.97116, 1.09153
Dipole moment mu (Debye): 1.4413
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1046.5954
Zero-point vibrational energy (Hartree): 0.127163
Internal energy at 0 K (Hartree): -434.125264
Internal energy at 298.15 K (Hartree): -434.117494
Enthalpy at 298.15 K (Hartree): -434.11655
Free energy at 298.15 K (Hartree): -434.157651
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1614.788362479
Atomization energy at 298.15 K (kcal/mol): -1624.132598998
Atomization enthalpy at 298.15 K (kcal/mol): -1633.022519001
Atomization free energy at 298.15 K (kcal/mol): -1504.988720186