Molecule SMILES: CC(O)C(=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.29495, 1.26361, 0.94138
Dipole moment mu (Debye): 1.6919
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1256.5699
Zero-point vibrational energy (Hartree): 0.131616
Internal energy at 0 K (Hartree): -458.934081
Internal energy at 298.15 K (Hartree): -458.923989
Enthalpy at 298.15 K (Hartree): -458.923045
Free energy at 298.15 K (Hartree): -458.969413
Heat capacity at 298.15 K (cal/mol K): 36.354
Atomization energy at 0 K (kcal/mol): -1667.6227377521
Atomization energy at 298.15 K (kcal/mol): -1676.399078626
Atomization enthalpy at 298.15 K (kcal/mol): -1685.881994634
Atomization free energy at 298.15 K (kcal/mol): -1553.397901991