Molecule SMILES: C#CCCC(=O)CO
Rotational constants A, B, C (GHz): 7.8084, 0.78954, 0.72688
Dipole moment mu (Debye): 3.6697
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1474.3424
Zero-point vibrational energy (Hartree): 0.126353
Internal energy at 0 K (Hartree): -383.713603
Internal energy at 298.15 K (Hartree): -383.704022
Enthalpy at 298.15 K (Hartree): -383.703078
Free energy at 298.15 K (Hartree): -383.749793
Heat capacity at 298.15 K (cal/mol K): 32.425
Atomization energy at 0 K (kcal/mol): -1569.794712161
Atomization energy at 298.15 K (kcal/mol): -1578.00315739
Atomization enthalpy at 298.15 K (kcal/mol): -1586.893704902
Atomization free energy at 298.15 K (kcal/mol): -1465.491421199