Molecule SMILES: C#CC(CO)(CO)O
Rotational constants A, B, C (GHz): 2.4553, 1.74631, 1.39207
Dipole moment mu (Debye): 1.3297
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 954.5765
Zero-point vibrational energy (Hartree): 0.127527
Internal energy at 0 K (Hartree): -420.824845
Internal energy at 298.15 K (Hartree): -420.815716
Enthalpy at 298.15 K (Hartree): -420.814772
Free energy at 298.15 K (Hartree): -420.858162
Heat capacity at 298.15 K (cal/mol K): 33.624
Atomization energy at 0 K (kcal/mol): -1502.924215576
Atomization energy at 298.15 K (kcal/mol): -1511.415667364
Atomization enthalpy at 298.15 K (kcal/mol): -1520.3062148761
Atomization free energy at 298.15 K (kcal/mol): -1396.562067585