Molecule SMILES: CC(CC#C)(CO)CO
Rotational constants A, B, C (GHz): 2.55742, 1.08387, 0.93738
Dipole moment mu (Debye): 1.9887
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1336.9296
Zero-point vibrational energy (Hartree): 0.179195
Internal energy at 0 K (Hartree): -424.185532
Internal energy at 298.15 K (Hartree): -424.174648
Enthalpy at 298.15 K (Hartree): -424.173704
Free energy at 298.15 K (Hartree): -424.221255
Heat capacity at 298.15 K (cal/mol K): 40.111
Atomization energy at 0 K (kcal/mol): -1961.4011162461
Atomization energy at 298.15 K (kcal/mol): -1973.235308477
Atomization enthalpy at 298.15 K (kcal/mol): -1985.090208505
Atomization free energy at 298.15 K (kcal/mol): -1820.935736632