Molecule SMILES: CCC(C#C)C(C)=O
Rotational constants A, B, C (GHz): 2.5237, 1.66602, 1.08407
Dipole moment mu (Debye): 2.1028
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1120.1355
Zero-point vibrational energy (Hartree): 0.149719
Internal energy at 0 K (Hartree): -347.797945
Internal energy at 298.15 K (Hartree): -347.78818
Enthalpy at 298.15 K (Hartree): -347.787236
Free energy at 298.15 K (Hartree): -347.833171
Heat capacity at 298.15 K (cal/mol K): 34.326
Atomization energy at 0 K (kcal/mol): -1759.0533090881
Atomization energy at 298.15 K (kcal/mol): -1768.9240256581
Atomization enthalpy at 298.15 K (kcal/mol): -1779.00056518
Atomization free energy at 298.15 K (kcal/mol): -1641.0301613501