Molecule SMILES: CN1C=NC(O)=CC1=N
Rotational constants A, B, C (GHz): 3.37661, 1.38493, 0.98812
Dipole moment mu (Debye): 2.2308
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1139.9941
Zero-point vibrational energy (Hartree): 0.127096
Internal energy at 0 K (Hartree): -434.12343
Internal energy at 298.15 K (Hartree): -434.115699
Enthalpy at 298.15 K (Hartree): -434.114755
Free energy at 298.15 K (Hartree): -434.155551
Heat capacity at 298.15 K (cal/mol K): 29.645
Atomization energy at 0 K (kcal/mol): -1613.637510973
Atomization energy at 298.15 K (kcal/mol): -1623.006220343
Atomization enthalpy at 298.15 K (kcal/mol): -1631.896140346
Atomization free energy at 298.15 K (kcal/mol): -1503.670951286