Molecule SMILES: CC(N)(CNC=O)C#N
Rotational constants A, B, C (GHz): 3.00599, 0.92794, 0.86354
Dipole moment mu (Debye): 4.7329
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1381.5876
Zero-point vibrational energy (Hartree): 0.146986
Internal energy at 0 K (Hartree): -435.302686
Internal energy at 298.15 K (Hartree): -435.292654
Enthalpy at 298.15 K (Hartree): -435.29171
Free energy at 298.15 K (Hartree): -435.338349
Heat capacity at 298.15 K (cal/mol K): 35.696
Atomization energy at 0 K (kcal/mol): -1725.779644363
Atomization energy at 298.15 K (kcal/mol): -1735.4815610121
Atomization enthalpy at 298.15 K (kcal/mol): -1745.5574730251
Atomization free energy at 298.15 K (kcal/mol): -1604.664759782