Molecule SMILES: CC(O)CC(C)(C)C#N
Rotational constants A, B, C (GHz): 2.15666, 1.07123, 0.95289
Dipole moment mu (Debye): 3.9319
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1405.6841
Zero-point vibrational energy (Hartree): 0.191246
Internal energy at 0 K (Hartree): -404.37157
Internal energy at 298.15 K (Hartree): -404.360537
Enthalpy at 298.15 K (Hartree): -404.359592
Free energy at 298.15 K (Hartree): -404.407578
Heat capacity at 298.15 K (cal/mol K): 40.411
Atomization energy at 0 K (kcal/mol): -2065.8706970931
Atomization energy at 298.15 K (kcal/mol): -2078.4999432271
Atomization enthalpy at 298.15 K (kcal/mol): -2090.947211751
Atomization free energy at 298.15 K (kcal/mol): -1918.846593411