Molecule SMILES: CC(O)CC#C
Rotational constants A, B, C (GHz): 7.60425, 2.09483, 1.75454
Dipole moment mu (Debye): 1.4348
Isotropic polarizability alpha (Bohr^3): 54.82
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 692.7907
Zero-point vibrational energy (Hartree): 0.117241
Internal energy at 0 K (Hartree): -270.401061
Internal energy at 298.15 K (Hartree): -270.39373
Enthalpy at 298.15 K (Hartree): -270.392786
Free energy at 298.15 K (Hartree): -270.431817
Heat capacity at 298.15 K (cal/mol K): 26.225
Atomization energy at 0 K (kcal/mol): -1318.043748942
Atomization energy at 298.15 K (kcal/mol): -1325.886356424
Atomization enthalpy at 298.15 K (kcal/mol): -1333.592166944
Atomization free energy at 298.15 K (kcal/mol): -1228.840834556