Molecule SMILES: CC(=O)CC1NC1C#N
Rotational constants A, B, C (GHz): 3.36086, 0.89076, 0.75037
Dipole moment mu (Debye): 2.4417
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1477.4951
Zero-point vibrational energy (Hartree): 0.13403
Internal energy at 0 K (Hartree): -418.014484
Internal energy at 298.15 K (Hartree): -418.004975
Enthalpy at 298.15 K (Hartree): -418.004031
Free energy at 298.15 K (Hartree): -418.050564
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -1693.877086803
Atomization energy at 298.15 K (kcal/mol): -1703.0192654241
Atomization enthalpy at 298.15 K (kcal/mol): -1712.502181432
Atomization free energy at 298.15 K (kcal/mol): -1580.0174612801