Molecule SMILES: CC(N)(CO)C#N
Rotational constants A, B, C (GHz): 4.10478, 1.87853, 1.77854
Dipole moment mu (Debye): 2.6311
Isotropic polarizability alpha (Bohr^3): 57.56
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 771.8633
Zero-point vibrational energy (Hartree): 0.124743
Internal energy at 0 K (Hartree): -341.843027
Internal energy at 298.15 K (Hartree): -341.835087
Enthalpy at 298.15 K (Hartree): -341.834143
Free energy at 298.15 K (Hartree): -341.874568
Heat capacity at 298.15 K (cal/mol K): 28.898
Atomization energy at 0 K (kcal/mol): -1393.982378086
Atomization energy at 298.15 K (kcal/mol): -1402.330757822
Atomization enthalpy at 298.15 K (kcal/mol): -1410.628936838
Atomization free energy at 298.15 K (kcal/mol): -1295.528726022