Molecule SMILES: CC(C#N)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.47213, 0.97968, 0.862
Dipole moment mu (Debye): 5.9979
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1370.9799
Zero-point vibrational energy (Hartree): 0.146234
Internal energy at 0 K (Hartree): -401.971788
Internal energy at 298.15 K (Hartree): -401.962301
Enthalpy at 298.15 K (Hartree): -401.961357
Free energy at 298.15 K (Hartree): -402.007206
Heat capacity at 298.15 K (cal/mol K): 33.585
Atomization energy at 0 K (kcal/mol): -1815.689133883
Atomization energy at 298.15 K (kcal/mol): -1825.7342979551
Atomization enthalpy at 298.15 K (kcal/mol): -1835.810209968
Atomization free energy at 298.15 K (kcal/mol): -1695.036723435