Molecule SMILES: CC(O)C(C)C(O)C#C
Rotational constants A, B, C (GHz): 2.69577, 1.08018, 0.81709
Dipole moment mu (Debye): 2.3968
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1424.8177
Zero-point vibrational energy (Hartree): 0.179092
Internal energy at 0 K (Hartree): -424.191454
Internal energy at 298.15 K (Hartree): -424.180749
Enthalpy at 298.15 K (Hartree): -424.179805
Free energy at 298.15 K (Hartree): -424.22693
Heat capacity at 298.15 K (cal/mol K): 39.99
Atomization energy at 0 K (kcal/mol): -1965.1172245441
Atomization energy at 298.15 K (kcal/mol): -1977.063740886
Atomization enthalpy at 298.15 K (kcal/mol): -1988.918640914
Atomization free energy at 298.15 K (kcal/mol): -1824.496850207