Molecule SMILES: CC(CC(=O)C#N)C=O
Rotational constants A, B, C (GHz): 2.89584, 0.89367, 0.75067
Dipole moment mu (Debye): 3.5468
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0915
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1467.9718
Zero-point vibrational energy (Hartree): 0.120481
Internal energy at 0 K (Hartree): -437.918642
Internal energy at 298.15 K (Hartree): -437.908828
Enthalpy at 298.15 K (Hartree): -437.907884
Free energy at 298.15 K (Hartree): -437.954858
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1646.0063077201
Atomization energy at 298.15 K (kcal/mol): -1654.0685433521
Atomization enthalpy at 298.15 K (kcal/mol): -1662.9584633551
Atomization free energy at 298.15 K (kcal/mol): -1538.969587554