Molecule SMILES: CC(C#N)C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.26156, 1.29553, 1.09411
Dipole moment mu (Debye): 2.9953
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1212.2376
Zero-point vibrational energy (Hartree): 0.167551
Internal energy at 0 K (Hartree): -403.18503
Internal energy at 298.15 K (Hartree): -403.174536
Enthalpy at 298.15 K (Hartree): -403.173592
Free energy at 298.15 K (Hartree): -403.220135
Heat capacity at 298.15 K (cal/mol K): 37.89
Atomization energy at 0 K (kcal/mol): -1949.157788147
Atomization energy at 298.15 K (kcal/mol): -1960.348156144
Atomization enthalpy at 298.15 K (kcal/mol): -1971.610060167
Atomization free energy at 298.15 K (kcal/mol): -1814.9380056101