Molecule SMILES: C(CC(=O)CC#N)C=O
Rotational constants A, B, C (GHz): 2.75665, 0.77308, 0.62439
Dipole moment mu (Debye): 2.3653
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1674.0588
Zero-point vibrational energy (Hartree): 0.120596
Internal energy at 0 K (Hartree): -437.924791
Internal energy at 298.15 K (Hartree): -437.914934
Enthalpy at 298.15 K (Hartree): -437.91399
Free energy at 298.15 K (Hartree): -437.962049
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -1649.8648605611
Atomization energy at 298.15 K (kcal/mol): -1657.900113306
Atomization enthalpy at 298.15 K (kcal/mol): -1666.790033309
Atomization free energy at 298.15 K (kcal/mol): -1543.482004773