Molecule SMILES: CC1NC(CC1=O)C#N
Rotational constants A, B, C (GHz): 2.70231, 1.26555, 1.06305
Dipole moment mu (Debye): 3.0884
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1168.7849
Zero-point vibrational energy (Hartree): 0.136239
Internal energy at 0 K (Hartree): -418.0441
Internal energy at 298.15 K (Hartree): -418.035521
Enthalpy at 298.15 K (Hartree): -418.034577
Free energy at 298.15 K (Hartree): -418.077777
Heat capacity at 298.15 K (cal/mol K): 31.475
Atomization energy at 0 K (kcal/mol): -1712.4613933471
Atomization energy at 298.15 K (kcal/mol): -1722.1871553381
Atomization enthalpy at 298.15 K (kcal/mol): -1731.670071346
Atomization free energy at 298.15 K (kcal/mol): -1597.0938636971