Molecule SMILES: CC1=NC=C(O)NC1=N
Rotational constants A, B, C (GHz): 3.17966, 1.39548, 0.97561
Dipole moment mu (Debye): 4.22
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1155.9232
Zero-point vibrational energy (Hartree): 0.125214
Internal energy at 0 K (Hartree): -434.10877
Internal energy at 298.15 K (Hartree): -434.100621
Enthalpy at 298.15 K (Hartree): -434.099677
Free energy at 298.15 K (Hartree): -434.141225
Heat capacity at 298.15 K (cal/mol K): 31.304
Atomization energy at 0 K (kcal/mol): -1604.438229033
Atomization energy at 298.15 K (kcal/mol): -1613.544639641
Atomization enthalpy at 298.15 K (kcal/mol): -1622.434559644
Atomization free energy at 298.15 K (kcal/mol): -1494.681257352