Molecule SMILES: C(CC#CC(=O)N)C=O
Rotational constants A, B, C (GHz): 6.46383, 0.47183, 0.45325
Dipole moment mu (Debye): 3.8302
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 2270.0783
Zero-point vibrational energy (Hartree): 0.121048
Internal energy at 0 K (Hartree): -437.897494
Internal energy at 298.15 K (Hartree): -437.886886
Enthalpy at 298.15 K (Hartree): -437.885941
Free energy at 298.15 K (Hartree): -437.936696
Heat capacity at 298.15 K (cal/mol K): 34.368
Atomization energy at 0 K (kcal/mol): -1632.735747388
Atomization energy at 298.15 K (kcal/mol): -1640.2997408741
Atomization enthalpy at 298.15 K (kcal/mol): -1649.189033368
Atomization free energy at 298.15 K (kcal/mol): -1527.572769096