Molecule SMILES: CCC(=O)CC#CCO
Rotational constants A, B, C (GHz): 6.33779, 0.51321, 0.48966
Dipole moment mu (Debye): 1.3611
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 2242.839
Zero-point vibrational energy (Hartree): 0.154903
Internal energy at 0 K (Hartree): -423.009842
Internal energy at 298.15 K (Hartree): -422.998563
Enthalpy at 298.15 K (Hartree): -422.997618
Free energy at 298.15 K (Hartree): -423.049752
Heat capacity at 298.15 K (cal/mol K): 37.37
Atomization energy at 0 K (kcal/mol): -1851.4966799501
Atomization energy at 298.15 K (kcal/mol): -1861.305900638
Atomization enthalpy at 298.15 K (kcal/mol): -1871.974181147
Atomization free energy at 298.15 K (kcal/mol): -1727.029642291