Molecule SMILES: CC(=O)OCC#C
Rotational constants A, B, C (GHz): 8.12805, 1.33752, 1.16507
Dipole moment mu (Debye): 1.5599
Isotropic polarizability alpha (Bohr^3): 57.1
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 962.1235
Zero-point vibrational energy (Hartree): 0.098562
Internal energy at 0 K (Hartree): -344.452972
Internal energy at 298.15 K (Hartree): -344.444932
Enthalpy at 298.15 K (Hartree): -344.443988
Free energy at 298.15 K (Hartree): -344.486557
Heat capacity at 298.15 K (cal/mol K): 26.681
Atomization energy at 0 K (kcal/mol): -1310.437084844
Atomization energy at 298.15 K (kcal/mol): -1316.946235701
Atomization enthalpy at 298.15 K (kcal/mol): -1324.058422707
Atomization free energy at 298.15 K (kcal/mol): -1226.997213114