Molecule SMILES: CN1N=CC(O)=CC1=N
Rotational constants A, B, C (GHz): 3.31652, 1.38175, 0.98131
Dipole moment mu (Debye): 3.0577
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 1147.8508
Zero-point vibrational energy (Hartree): 0.125659
Internal energy at 0 K (Hartree): -434.080961
Internal energy at 298.15 K (Hartree): -434.07296
Enthalpy at 298.15 K (Hartree): -434.072016
Free energy at 298.15 K (Hartree): -434.113301
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1586.987831252
Atomization energy at 298.15 K (kcal/mol): -1596.187113192
Atomization enthalpy at 298.15 K (kcal/mol): -1605.077033195
Atomization free energy at 298.15 K (kcal/mol): -1477.158696036