Molecule SMILES: C#CCC=O
Rotational constants A, B, C (GHz): 24.42532, 2.5579, 2.40769
Dipole moment mu (Debye): 2.0711
Isotropic polarizability alpha (Bohr^3): 41.41
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 483.1343
Zero-point vibrational energy (Hartree): 0.065029
Internal energy at 0 K (Hartree): -229.918003
Internal energy at 298.15 K (Hartree): -229.912379
Enthalpy at 298.15 K (Hartree): -229.911435
Free energy at 298.15 K (Hartree): -229.946855
Heat capacity at 298.15 K (cal/mol K): 18.303
Atomization energy at 0 K (kcal/mol): -919.453797196
Atomization energy at 298.15 K (kcal/mol): -923.924171312
Atomization enthalpy at 298.15 K (kcal/mol): -928.665629316
Atomization free energy at 298.15 K (kcal/mol): -864.925147623