Molecule SMILES: CC1(NCCC1=O)C#N
Rotational constants A, B, C (GHz): 2.02613, 1.64727, 1.41056
Dipole moment mu (Debye): 3.9971
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1037.0268
Zero-point vibrational energy (Hartree): 0.13598
Internal energy at 0 K (Hartree): -418.043257
Internal energy at 298.15 K (Hartree): -418.034579
Enthalpy at 298.15 K (Hartree): -418.033635
Free energy at 298.15 K (Hartree): -418.076635
Heat capacity at 298.15 K (cal/mol K): 31.966
Atomization energy at 0 K (kcal/mol): -1711.93240326
Atomization energy at 298.15 K (kcal/mol): -1721.5960418601
Atomization enthalpy at 298.15 K (kcal/mol): -1731.078957868
Atomization free energy at 298.15 K (kcal/mol): -1596.377248419