Molecule SMILES: CC(C#N)C(CO)C=O
Rotational constants A, B, C (GHz): 2.20469, 1.20941, 0.82307
Dipole moment mu (Debye): 4.9954
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1357.4041
Zero-point vibrational energy (Hartree): 0.144602
Internal energy at 0 K (Hartree): -439.098562
Internal energy at 298.15 K (Hartree): -439.088128
Enthalpy at 298.15 K (Hartree): -439.087183
Free energy at 298.15 K (Hartree): -439.135086
Heat capacity at 298.15 K (cal/mol K): 35.71
Atomization energy at 0 K (kcal/mol): -1758.5651070861
Atomization energy at 298.15 K (kcal/mol): -1768.015392626
Atomization enthalpy at 298.15 K (kcal/mol): -1778.09067713
Atomization free energy at 298.15 K (kcal/mol): -1638.35069792