Molecule SMILES: CC(=O)NC1CC1C#N
Rotational constants A, B, C (GHz): 2.89743, 1.00745, 0.81099
Dipole moment mu (Debye): 1.5682
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1398.4385
Zero-point vibrational energy (Hartree): 0.134783
Internal energy at 0 K (Hartree): -418.043822
Internal energy at 298.15 K (Hartree): -418.034265
Enthalpy at 298.15 K (Hartree): -418.033321
Free energy at 298.15 K (Hartree): -418.080576
Heat capacity at 298.15 K (cal/mol K): 33.191
Atomization energy at 0 K (kcal/mol): -1712.286945845
Atomization energy at 298.15 K (kcal/mol): -1721.399004034
Atomization enthalpy at 298.15 K (kcal/mol): -1730.881920042
Atomization free energy at 298.15 K (kcal/mol): -1598.850261388