Molecule SMILES: CC#CC(O)(CO)C#C
Rotational constants A, B, C (GHz): 2.03191, 1.04085, 0.97262
Dipole moment mu (Debye): 2.2406
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1384.024
Zero-point vibrational energy (Hartree): 0.13093
Internal energy at 0 K (Hartree): -421.750066
Internal energy at 298.15 K (Hartree): -421.739111
Enthalpy at 298.15 K (Hartree): -421.738166
Free energy at 298.15 K (Hartree): -421.787036
Heat capacity at 298.15 K (cal/mol K): 38.131
Atomization energy at 0 K (kcal/mol): -1688.8275218801
Atomization energy at 298.15 K (kcal/mol): -1697.062949996
Atomization enthalpy at 298.15 K (kcal/mol): -1706.545238495
Atomization free energy at 298.15 K (kcal/mol): -1575.886569533