Molecule SMILES: CC#CC(CO)(CO)O
Rotational constants A, B, C (GHz): 2.28663, 0.98539, 0.85955
Dipole moment mu (Debye): 1.8161
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1460.1291
Zero-point vibrational energy (Hartree): 0.155783
Internal energy at 0 K (Hartree): -460.125716
Internal energy at 298.15 K (Hartree): -460.114685
Enthalpy at 298.15 K (Hartree): -460.113741
Free energy at 298.15 K (Hartree): -460.162935
Heat capacity at 298.15 K (cal/mol K): 38.782
Atomization energy at 0 K (kcal/mol): -1787.5328050531
Atomization energy at 298.15 K (kcal/mol): -1797.497020464
Atomization enthalpy at 298.15 K (kcal/mol): -1808.1659284821
Atomization free energy at 298.15 K (kcal/mol): -1661.121117003