Molecule SMILES: CC(=O)CC#CCCO
Rotational constants A, B, C (GHz): 4.66917, 0.54184, 0.49138
Dipole moment mu (Debye): 2.0077
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 2198.3037
Zero-point vibrational energy (Hartree): 0.15494
Internal energy at 0 K (Hartree): -423.015667
Internal energy at 298.15 K (Hartree): -423.004334
Enthalpy at 298.15 K (Hartree): -423.00339
Free energy at 298.15 K (Hartree): -423.056583
Heat capacity at 298.15 K (cal/mol K): 37.401
Atomization energy at 0 K (kcal/mol): -1855.1519198751
Atomization energy at 298.15 K (kcal/mol): -1864.927255077
Atomization enthalpy at 298.15 K (kcal/mol): -1875.596163095
Atomization free energy at 298.15 K (kcal/mol): -1731.31615627