Molecule SMILES: CC(C#N)C1CC(=O)C1
Rotational constants A, B, C (GHz): 3.37249, 0.95569, 0.77492
Dipole moment mu (Debye): 3.3352
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1417.969
Zero-point vibrational energy (Hartree): 0.14592
Internal energy at 0 K (Hartree): -401.977288
Internal energy at 298.15 K (Hartree): -401.968125
Enthalpy at 298.15 K (Hartree): -401.967181
Free energy at 298.15 K (Hartree): -402.011989
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1819.140433383
Atomization energy at 298.15 K (kcal/mol): -1829.388910371
Atomization enthalpy at 298.15 K (kcal/mol): -1839.464822384
Atomization free energy at 298.15 K (kcal/mol): -1698.0380989821