Molecule SMILES: CC(O)CC#CCC=O
Rotational constants A, B, C (GHz): 4.31833, 0.55841, 0.51194
Dipole moment mu (Debye): 3.4895
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 2119.1393
Zero-point vibrational energy (Hartree): 0.154925
Internal energy at 0 K (Hartree): -423.009059
Internal energy at 298.15 K (Hartree): -422.998085
Enthalpy at 298.15 K (Hartree): -422.997141
Free energy at 298.15 K (Hartree): -423.048336
Heat capacity at 298.15 K (cal/mol K): 37.249
Atomization energy at 0 K (kcal/mol): -1851.005340403
Atomization energy at 298.15 K (kcal/mol): -1861.0059513361
Atomization enthalpy at 298.15 K (kcal/mol): -1871.674859354
Atomization free energy at 298.15 K (kcal/mol): -1726.141089547