Molecule SMILES: C(CO)C#CCC=O
Rotational constants A, B, C (GHz): 6.94266, 0.59824, 0.57087
Dipole moment mu (Debye): 1.8573
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1853.8259
Zero-point vibrational energy (Hartree): 0.127197
Internal energy at 0 K (Hartree): -383.715497
Internal energy at 298.15 K (Hartree): -383.705789
Enthalpy at 298.15 K (Hartree): -383.704845
Free energy at 298.15 K (Hartree): -383.753033
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1570.9832142071
Atomization energy at 298.15 K (kcal/mol): -1579.111965793
Atomization enthalpy at 298.15 K (kcal/mol): -1588.002513305
Atomization free energy at 298.15 K (kcal/mol): -1467.524550359