Molecule SMILES: CC(O)CC(CO)C#C
Rotational constants A, B, C (GHz): 2.57396, 0.86376, 0.7599
Dipole moment mu (Debye): 2.8984
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1595.9761
Zero-point vibrational energy (Hartree): 0.17902
Internal energy at 0 K (Hartree): -424.191001
Internal energy at 298.15 K (Hartree): -424.179951
Enthalpy at 298.15 K (Hartree): -424.179007
Free energy at 298.15 K (Hartree): -424.227547
Heat capacity at 298.15 K (cal/mol K): 39.97
Atomization energy at 0 K (kcal/mol): -1964.8329629671
Atomization energy at 298.15 K (kcal/mol): -1976.5629887041
Atomization enthalpy at 298.15 K (kcal/mol): -1988.417888732
Atomization free energy at 298.15 K (kcal/mol): -1824.88402326