Molecule SMILES: CC(O)C(O)C(O)C#C
Rotational constants A, B, C (GHz): 2.78882, 1.02958, 0.87469
Dipole moment mu (Debye): 1.809
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1363.0061
Zero-point vibrational energy (Hartree): 0.155089
Internal energy at 0 K (Hartree): -460.113967
Internal energy at 298.15 K (Hartree): -460.103216
Enthalpy at 298.15 K (Hartree): -460.102272
Free energy at 298.15 K (Hartree): -460.149646
Heat capacity at 298.15 K (cal/mol K): 39.308
Atomization energy at 0 K (kcal/mol): -1780.1602018121
Atomization energy at 298.15 K (kcal/mol): -1790.300119743
Atomization enthalpy at 298.15 K (kcal/mol): -1800.9690277611
Atomization free energy at 298.15 K (kcal/mol): -1652.782149902