Molecule SMILES: CC#CC(CO)CC=O
Rotational constants A, B, C (GHz): 3.23307, 0.74615, 0.63465
Dipole moment mu (Debye): 3.1548
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1753.233
Zero-point vibrational energy (Hartree): 0.155598
Internal energy at 0 K (Hartree): -423.00846
Internal energy at 298.15 K (Hartree): -422.997459
Enthalpy at 298.15 K (Hartree): -422.996515
Free energy at 298.15 K (Hartree): -423.047236
Heat capacity at 298.15 K (cal/mol K): 36.927
Atomization energy at 0 K (kcal/mol): -1850.6294625121
Atomization energy at 298.15 K (kcal/mol): -1860.6131307021
Atomization enthalpy at 298.15 K (kcal/mol): -1871.28203872
Atomization free energy at 298.15 K (kcal/mol): -1725.4508296471