Molecule SMILES: CN1N=CC(=N)C=C1O
Rotational constants A, B, C (GHz): 3.24924, 1.41053, 0.98968
Dipole moment mu (Debye): 3.7466
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1142.7872
Zero-point vibrational energy (Hartree): 0.125522
Internal energy at 0 K (Hartree): -434.074306
Internal energy at 298.15 K (Hartree): -434.066113
Enthalpy at 298.15 K (Hartree): -434.065169
Free energy at 298.15 K (Hartree): -434.107207
Heat capacity at 298.15 K (cal/mol K): 30.577
Atomization energy at 0 K (kcal/mol): -1582.811758857
Atomization energy at 298.15 K (kcal/mol): -1591.890559069
Atomization enthalpy at 298.15 K (kcal/mol): -1600.780479072
Atomization free energy at 298.15 K (kcal/mol): -1473.33465619