Molecule SMILES: CC1NC1(C#N)C(C)=O
Rotational constants A, B, C (GHz): 2.1124, 1.54874, 1.05783
Dipole moment mu (Debye): 2.7718
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1169.7071
Zero-point vibrational energy (Hartree): 0.133772
Internal energy at 0 K (Hartree): -418.024297
Internal energy at 298.15 K (Hartree): -418.014779
Enthalpy at 298.15 K (Hartree): -418.013835
Free energy at 298.15 K (Hartree): -418.058761
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -1700.03483262
Atomization energy at 298.15 K (kcal/mol): -1709.17136366
Atomization enthalpy at 298.15 K (kcal/mol): -1718.654279668
Atomization free energy at 298.15 K (kcal/mol): -1585.161152553