Molecule SMILES: CC(C#N)C1CC(=O)N1
Rotational constants A, B, C (GHz): 2.73669, 1.17787, 0.99923
Dipole moment mu (Debye): 6.0867
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1222.6268
Zero-point vibrational energy (Hartree): 0.135577
Internal energy at 0 K (Hartree): -418.047876
Internal energy at 298.15 K (Hartree): -418.038939
Enthalpy at 298.15 K (Hartree): -418.037995
Free energy at 298.15 K (Hartree): -418.08208
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1714.830867331
Atomization energy at 298.15 K (kcal/mol): -1724.3319811001
Atomization enthalpy at 298.15 K (kcal/mol): -1733.814897108
Atomization free energy at 298.15 K (kcal/mol): -1599.7940349241