Molecule SMILES: CN1C=NC(=N)C=C1O
Rotational constants A, B, C (GHz): 3.28414, 1.40519, 0.99024
Dipole moment mu (Debye): 5.8924
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1140.6275
Zero-point vibrational energy (Hartree): 0.126241
Internal energy at 0 K (Hartree): -434.103911
Internal energy at 298.15 K (Hartree): -434.095805
Enthalpy at 298.15 K (Hartree): -434.09486
Free energy at 298.15 K (Hartree): -434.136682
Heat capacity at 298.15 K (cal/mol K): 30.272
Atomization energy at 0 K (kcal/mol): -1601.389162802
Atomization energy at 298.15 K (kcal/mol): -1610.522556297
Atomization enthalpy at 298.15 K (kcal/mol): -1619.411848791
Atomization free energy at 298.15 K (kcal/mol): -1491.830483965