Molecule SMILES: C(CCO)CC#CC=O
Rotational constants A, B, C (GHz): 11.11044, 0.37371, 0.3648
Dipole moment mu (Debye): 4.4375
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 2796.765
Zero-point vibrational energy (Hartree): 0.155995
Internal energy at 0 K (Hartree): -423.002267
Internal energy at 298.15 K (Hartree): -422.991214
Enthalpy at 298.15 K (Hartree): -422.99027
Free energy at 298.15 K (Hartree): -423.04124
Heat capacity at 298.15 K (cal/mol K): 36.249
Atomization energy at 0 K (kcal/mol): -1846.7432992751
Atomization energy at 298.15 K (kcal/mol): -1856.694336997
Atomization enthalpy at 298.15 K (kcal/mol): -1867.363245015
Atomization free energy at 298.15 K (kcal/mol): -1721.6882856831