Molecule SMILES: CC1NC(=O)NC1C#N
Rotational constants A, B, C (GHz): 2.47703, 1.45943, 1.09153
Dipole moment mu (Debye): 4.4618
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1109.093
Zero-point vibrational energy (Hartree): 0.126147
Internal energy at 0 K (Hartree): -434.131028
Internal energy at 298.15 K (Hartree): -434.122779
Enthalpy at 298.15 K (Hartree): -434.121834
Free energy at 298.15 K (Hartree): -434.163978
Heat capacity at 298.15 K (cal/mol K): 30.627
Atomization energy at 0 K (kcal/mol): -1618.405324355
Atomization energy at 298.15 K (kcal/mol): -1627.448984063
Atomization enthalpy at 298.15 K (kcal/mol): -1636.338276557
Atomization free energy at 298.15 K (kcal/mol): -1508.958969629