Molecule SMILES: CC(O)(CC#N)C=O
Rotational constants A, B, C (GHz): 3.56991, 1.38376, 1.26328
Dipole moment mu (Debye): 1.9866
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 982.735
Zero-point vibrational energy (Hartree): 0.115311
Internal energy at 0 K (Hartree): -399.824114
Internal energy at 298.15 K (Hartree): -399.815133
Enthalpy at 298.15 K (Hartree): -399.814189
Free energy at 298.15 K (Hartree): -399.857926
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1490.5371879161
Atomization energy at 298.15 K (kcal/mol): -1498.232958292
Atomization enthalpy at 298.15 K (kcal/mol): -1506.530509799
Atomization free energy at 298.15 K (kcal/mol): -1391.119054519