Molecule SMILES: CN=C1NC=NC(O)=C1
Rotational constants A, B, C (GHz): 4.03786, 1.14053, 0.89435
Dipole moment mu (Debye): 3.8386
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1249.238
Zero-point vibrational energy (Hartree): 0.126141
Internal energy at 0 K (Hartree): -434.114658
Internal energy at 298.15 K (Hartree): -434.106681
Enthalpy at 298.15 K (Hartree): -434.105736
Free energy at 298.15 K (Hartree): -434.14715
Heat capacity at 298.15 K (cal/mol K): 30.11
Atomization energy at 0 K (kcal/mol): -1608.133002025
Atomization energy at 298.15 K (kcal/mol): -1617.347344181
Atomization enthalpy at 298.15 K (kcal/mol): -1626.236636675
Atomization free energy at 298.15 K (kcal/mol): -1498.399248177