Molecule SMILES: CC(C)(O)C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.03198, 1.44694, 1.29267
Dipole moment mu (Debye): 2.4443
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1154.1229
Zero-point vibrational energy (Hartree): 0.176335
Internal energy at 0 K (Hartree): -424.193199
Internal energy at 298.15 K (Hartree): -424.181803
Enthalpy at 298.15 K (Hartree): -424.180859
Free energy at 298.15 K (Hartree): -424.228481
Heat capacity at 298.15 K (cal/mol K): 42.869
Atomization energy at 0 K (kcal/mol): -1966.2122277491
Atomization energy at 298.15 K (kcal/mol): -1977.725135372
Atomization enthalpy at 298.15 K (kcal/mol): -1989.5800354
Atomization free energy at 298.15 K (kcal/mol): -1825.470116666