Molecule SMILES: CCC(O)CC(O)C#C
Rotational constants A, B, C (GHz): 3.85453, 0.74227, 0.64825
Dipole moment mu (Debye): 3.0055
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1742.5173
Zero-point vibrational energy (Hartree): 0.179378
Internal energy at 0 K (Hartree): -424.191507
Internal energy at 298.15 K (Hartree): -424.180836
Enthalpy at 298.15 K (Hartree): -424.179892
Free energy at 298.15 K (Hartree): -424.227376
Heat capacity at 298.15 K (cal/mol K): 39.305
Atomization energy at 0 K (kcal/mol): -1965.1504825211
Atomization energy at 298.15 K (kcal/mol): -1977.118334169
Atomization enthalpy at 298.15 K (kcal/mol): -1988.973234197
Atomization free energy at 298.15 K (kcal/mol): -1824.776719221