Molecule SMILES: CC1(CC#N)CCC1=O
Rotational constants A, B, C (GHz): 2.71325, 1.25345, 1.0799
Dipole moment mu (Debye): 5.8785
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1177.7205
Zero-point vibrational energy (Hartree): 0.145767
Internal energy at 0 K (Hartree): -401.977019
Internal energy at 298.15 K (Hartree): -401.96772
Enthalpy at 298.15 K (Hartree): -401.966776
Free energy at 298.15 K (Hartree): -402.011716
Heat capacity at 298.15 K (cal/mol K): 33.534
Atomization energy at 0 K (kcal/mol): -1818.971633462
Atomization energy at 298.15 K (kcal/mol): -1829.134769226
Atomization enthalpy at 298.15 K (kcal/mol): -1839.210681239
Atomization free energy at 298.15 K (kcal/mol): -1697.866789025