Molecule SMILES: CC(CC=O)OCC#C
Rotational constants A, B, C (GHz): 2.29944, 0.85305, 0.65285
Dipole moment mu (Debye): 3.1488
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1685.1071
Zero-point vibrational energy (Hartree): 0.154138
Internal energy at 0 K (Hartree): -422.988608
Internal energy at 298.15 K (Hartree): -422.977883
Enthalpy at 298.15 K (Hartree): -422.976938
Free energy at 298.15 K (Hartree): -423.026195
Heat capacity at 298.15 K (cal/mol K): 36.895
Atomization energy at 0 K (kcal/mol): -1838.1721538441
Atomization energy at 298.15 K (kcal/mol): -1848.3290145181
Atomization enthalpy at 298.15 K (kcal/mol): -1858.9972950271
Atomization free energy at 298.15 K (kcal/mol): -1712.247412778