Molecule SMILES: CC(CC#N)C(=O)C=O
Rotational constants A, B, C (GHz): 3.17578, 0.91205, 0.79637
Dipole moment mu (Debye): 3.0268
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.1128
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 1399.4014
Zero-point vibrational energy (Hartree): 0.121239
Internal energy at 0 K (Hartree): -437.921616
Internal energy at 298.15 K (Hartree): -437.911888
Enthalpy at 298.15 K (Hartree): -437.910943
Free energy at 298.15 K (Hartree): -437.957306
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1647.872519486
Atomization energy at 298.15 K (kcal/mol): -1655.988720892
Atomization enthalpy at 298.15 K (kcal/mol): -1664.878013386
Atomization free energy at 298.15 K (kcal/mol): -1540.5057295861