Molecule SMILES: CC1CC(CC#N)C1=O
Rotational constants A, B, C (GHz): 3.75886, 0.94825, 0.81331
Dipole moment mu (Debye): 5.9328
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1407.3624
Zero-point vibrational energy (Hartree): 0.146303
Internal energy at 0 K (Hartree): -401.977802
Internal energy at 298.15 K (Hartree): -401.968495
Enthalpy at 298.15 K (Hartree): -401.96755
Free energy at 298.15 K (Hartree): -402.012797
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1819.4629730091
Atomization energy at 298.15 K (kcal/mol): -1829.6210887011
Atomization enthalpy at 298.15 K (kcal/mol): -1839.696373205
Atomization free energy at 298.15 K (kcal/mol): -1698.5451262541