Molecule SMILES: CC(C=O)C#CCCO
Rotational constants A, B, C (GHz): 3.57051, 0.55338, 0.49355
Dipole moment mu (Debye): 1.6248
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 2175.4042
Zero-point vibrational energy (Hartree): 0.15555
Internal energy at 0 K (Hartree): -423.005224
Internal energy at 298.15 K (Hartree): -422.994123
Enthalpy at 298.15 K (Hartree): -422.993179
Free energy at 298.15 K (Hartree): -423.044237
Heat capacity at 298.15 K (cal/mol K): 37.114
Atomization energy at 0 K (kcal/mol): -1848.5988433881
Atomization energy at 298.15 K (kcal/mol): -1858.519760678
Atomization enthalpy at 298.15 K (kcal/mol): -1869.188668696
Atomization free energy at 298.15 K (kcal/mol): -1723.568930156