Molecule SMILES: CC(=O)CCC#CCO
Rotational constants A, B, C (GHz): 4.71844, 0.50083, 0.45786
Dipole moment mu (Debye): 2.2192
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 2321.0727
Zero-point vibrational energy (Hartree): 0.154966
Internal energy at 0 K (Hartree): -423.013481
Internal energy at 298.15 K (Hartree): -423.002164
Enthalpy at 298.15 K (Hartree): -423.001219
Free energy at 298.15 K (Hartree): -423.05442
Heat capacity at 298.15 K (cal/mol K): 37.291
Atomization energy at 0 K (kcal/mol): -1853.7801852011
Atomization energy at 298.15 K (kcal/mol): -1863.565560547
Atomization enthalpy at 298.15 K (kcal/mol): -1874.233841056
Atomization free energy at 298.15 K (kcal/mol): -1729.958854303