Molecule SMILES: C(CCC#N)CC=O
Rotational constants A, B, C (GHz): 12.42791, 0.57022, 0.56029
Dipole moment mu (Debye): 2.4183
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1842.4689
Zero-point vibrational energy (Hartree): 0.140375
Internal energy at 0 K (Hartree): -363.893374
Internal energy at 298.15 K (Hartree): -363.884156
Enthalpy at 298.15 K (Hartree): -363.883212
Free energy at 298.15 K (Hartree): -363.928863
Heat capacity at 298.15 K (cal/mol K): 30.692
Atomization energy at 0 K (kcal/mol): -1670.331694105
Atomization energy at 298.15 K (kcal/mol): -1679.6564778451
Atomization enthalpy at 298.15 K (kcal/mol): -1689.140021362
Atomization free energy at 298.15 K (kcal/mol): -1558.8509552011