Molecule SMILES: CC(O)C(O)C#CCO
Rotational constants A, B, C (GHz): 3.42529, 0.67643, 0.5866
Dipole moment mu (Debye): 1.3632
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1876.576
Zero-point vibrational energy (Hartree): 0.15527
Internal energy at 0 K (Hartree): -460.116334
Internal energy at 298.15 K (Hartree): -460.104998
Enthalpy at 298.15 K (Hartree): -460.104053
Free energy at 298.15 K (Hartree): -460.154667
Heat capacity at 298.15 K (cal/mol K): 39.093
Atomization energy at 0 K (kcal/mol): -1781.6455156151
Atomization energy at 298.15 K (kcal/mol): -1791.418340781
Atomization enthalpy at 298.15 K (kcal/mol): -1802.08662129
Atomization free energy at 298.15 K (kcal/mol): -1655.9328725911