Molecule SMILES: C#CCC(=O)CC#C
Rotational constants A, B, C (GHz): 8.13628, 0.93282, 0.84807
Dipole moment mu (Debye): 2.7199
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1275.1343
Zero-point vibrational energy (Hartree): 0.102293
Internal energy at 0 K (Hartree): -345.346748
Internal energy at 298.15 K (Hartree): -345.337773
Enthalpy at 298.15 K (Hartree): -345.336829
Free energy at 298.15 K (Hartree): -345.381337
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1476.608370643
Atomization energy at 298.15 K (kcal/mol): -1483.4206083471
Atomization enthalpy at 298.15 K (kcal/mol): -1491.125163849
Atomization free energy at 298.15 K (kcal/mol): -1384.927423216