Molecule SMILES: CN1C=CC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.24494, 1.42888, 0.99832
Dipole moment mu (Debye): 2.6236
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1134.0676
Zero-point vibrational energy (Hartree): 0.12688
Internal energy at 0 K (Hartree): -434.142766
Internal energy at 298.15 K (Hartree): -434.134714
Enthalpy at 298.15 K (Hartree): -434.13377
Free energy at 298.15 K (Hartree): -434.175867
Heat capacity at 298.15 K (cal/mol K): 29.737
Atomization energy at 0 K (kcal/mol): -1625.771024997
Atomization energy at 298.15 K (kcal/mol): -1634.938303978
Atomization enthalpy at 298.15 K (kcal/mol): -1643.828223981
Atomization free energy at 298.15 K (kcal/mol): -1516.41942413