Molecule SMILES: CC(CO)(CC#N)C=O
Rotational constants A, B, C (GHz): 2.84288, 1.07261, 0.95197
Dipole moment mu (Debye): 2.1175
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1269.5095
Zero-point vibrational energy (Hartree): 0.145093
Internal energy at 0 K (Hartree): -439.107907
Internal energy at 298.15 K (Hartree): -439.097997
Enthalpy at 298.15 K (Hartree): -439.097053
Free energy at 298.15 K (Hartree): -439.142827
Heat capacity at 298.15 K (cal/mol K): 35.341
Atomization energy at 0 K (kcal/mol): -1764.4291786911
Atomization energy at 298.15 K (kcal/mol): -1774.208278947
Atomization enthalpy at 298.15 K (kcal/mol): -1784.28419096
Atomization free energy at 298.15 K (kcal/mol): -1643.208245089