Molecule SMILES: CC#CC(C)(CO)CO
Rotational constants A, B, C (GHz): 2.27433, 0.96313, 0.87095
Dipole moment mu (Debye): 2.3747
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1496.2149
Zero-point vibrational energy (Hartree): 0.179344
Internal energy at 0 K (Hartree): -424.199553
Internal energy at 298.15 K (Hartree): -424.188069
Enthalpy at 298.15 K (Hartree): -424.187125
Free energy at 298.15 K (Hartree): -424.237746
Heat capacity at 298.15 K (cal/mol K): 40.161
Atomization energy at 0 K (kcal/mol): -1970.1994199351
Atomization energy at 298.15 K (kcal/mol): -1981.6571067661
Atomization enthalpy at 298.15 K (kcal/mol): -1993.512006794
Atomization free energy at 298.15 K (kcal/mol): -1831.2839875511