Molecule SMILES: CN1C=NC=C(O)C1=N
Rotational constants A, B, C (GHz): 2.46189, 1.85727, 1.06561
Dipole moment mu (Debye): 0.9107
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1069.8729
Zero-point vibrational energy (Hartree): 0.126675
Internal energy at 0 K (Hartree): -434.107729
Internal energy at 298.15 K (Hartree): -434.099839
Enthalpy at 298.15 K (Hartree): -434.098895
Free energy at 298.15 K (Hartree): -434.13993
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1603.784992164
Atomization energy at 298.15 K (kcal/mol): -1613.053927603
Atomization enthalpy at 298.15 K (kcal/mol): -1621.943847606
Atomization free energy at 298.15 K (kcal/mol): -1493.868633197