Molecule SMILES: CC(O)C#CC(O)C#C
Rotational constants A, B, C (GHz): 2.90637, 0.7023, 0.64903
Dipole moment mu (Debye): 1.5606
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1770.4423
Zero-point vibrational energy (Hartree): 0.131718
Internal energy at 0 K (Hartree): -421.744662
Internal energy at 298.15 K (Hartree): -421.733992
Enthalpy at 298.15 K (Hartree): -421.733048
Free energy at 298.15 K (Hartree): -421.781813
Heat capacity at 298.15 K (cal/mol K): 37.448
Atomization energy at 0 K (kcal/mol): -1685.4364632441
Atomization energy at 298.15 K (kcal/mol): -1693.8507314251
Atomization enthalpy at 298.15 K (kcal/mol): -1703.333647433
Atomization free energy at 298.15 K (kcal/mol): -1572.609090026