Molecule SMILES: CCC(=O)NC(=O)C#C
Rotational constants A, B, C (GHz): 4.20914, 0.81358, 0.68756
Dipole moment mu (Debye): 5.8026
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1585.6664
Zero-point vibrational energy (Hartree): 0.121043
Internal energy at 0 K (Hartree): -437.906545
Internal energy at 298.15 K (Hartree): -437.896569
Enthalpy at 298.15 K (Hartree): -437.895625
Free energy at 298.15 K (Hartree): -437.943007
Heat capacity at 298.15 K (cal/mol K): 34.138
Atomization energy at 0 K (kcal/mol): -1638.415331347
Atomization energy at 298.15 K (kcal/mol): -1646.375910521
Atomization enthalpy at 298.15 K (kcal/mol): -1655.265830524
Atomization free energy at 298.15 K (kcal/mol): -1531.5329783951