Molecule SMILES: CCC(=O)N1CC1C#N
Rotational constants A, B, C (GHz): 3.04213, 1.08159, 0.90552
Dipole moment mu (Debye): 5.3365
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1316.6057
Zero-point vibrational energy (Hartree): 0.134298
Internal energy at 0 K (Hartree): -418.019546
Internal energy at 298.15 K (Hartree): -418.01015
Enthalpy at 298.15 K (Hartree): -418.009206
Free energy at 298.15 K (Hartree): -418.054843
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -1697.053537361
Atomization energy at 298.15 K (kcal/mol): -1706.266624499
Atomization enthalpy at 298.15 K (kcal/mol): -1715.749540507
Atomization free energy at 298.15 K (kcal/mol): -1582.7025722911