Molecule SMILES: C(C#CC(CO)CO)O
Rotational constants A, B, C (GHz): 2.58996, 0.71007, 0.58129
Dipole moment mu (Debye): 2.6402
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1868.9254
Zero-point vibrational energy (Hartree): 0.156821
Internal energy at 0 K (Hartree): -460.112533
Internal energy at 298.15 K (Hartree): -460.101527
Enthalpy at 298.15 K (Hartree): -460.100583
Free energy at 298.15 K (Hartree): -460.150593
Heat capacity at 298.15 K (cal/mol K): 37.763
Atomization energy at 0 K (kcal/mol): -1779.2603539061
Atomization energy at 298.15 K (kcal/mol): -1789.2402570421
Atomization enthalpy at 298.15 K (kcal/mol): -1799.90916506
Atomization free energy at 298.15 K (kcal/mol): -1653.376400925