Molecule SMILES: CC1N(CC#N)CC1=O
Rotational constants A, B, C (GHz): 3.43052, 0.96343, 0.80022
Dipole moment mu (Debye): 3.345
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1383.8592
Zero-point vibrational energy (Hartree): 0.133915
Internal energy at 0 K (Hartree): -418.009542
Internal energy at 298.15 K (Hartree): -418.000411
Enthalpy at 298.15 K (Hartree): -417.999467
Free energy at 298.15 K (Hartree): -418.044186
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1690.775937325
Atomization energy at 298.15 K (kcal/mol): -1700.155314348
Atomization enthalpy at 298.15 K (kcal/mol): -1709.638230356
Atomization free energy at 298.15 K (kcal/mol): -1576.0152088781