Molecule SMILES: CC(CC#C)C(O)CO
Rotational constants A, B, C (GHz): 3.99612, 0.72151, 0.69889
Dipole moment mu (Debye): 1.8051
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1664.6925
Zero-point vibrational energy (Hartree): 0.179374
Internal energy at 0 K (Hartree): -424.18888
Internal energy at 298.15 K (Hartree): -424.178048
Enthalpy at 298.15 K (Hartree): -424.177104
Free energy at 298.15 K (Hartree): -424.225
Heat capacity at 298.15 K (cal/mol K): 39.622
Atomization energy at 0 K (kcal/mol): -1963.5020163781
Atomization energy at 298.15 K (kcal/mol): -1975.3688390771
Atomization enthalpy at 298.15 K (kcal/mol): -1987.223739105
Atomization free energy at 298.15 K (kcal/mol): -1823.2857578371