Molecule SMILES: C#CCC#CCC=O
Rotational constants A, B, C (GHz): 7.07641, 0.67028, 0.65147
Dipole moment mu (Debye): 2.1728
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1642.0555
Zero-point vibrational energy (Hartree): 0.103171
Internal energy at 0 K (Hartree): -345.345443
Internal energy at 298.15 K (Hartree): -345.336329
Enthalpy at 298.15 K (Hartree): -345.335385
Free energy at 298.15 K (Hartree): -345.381885
Heat capacity at 298.15 K (cal/mol K): 30.346
Atomization energy at 0 K (kcal/mol): -1475.789471398
Atomization energy at 298.15 K (kcal/mol): -1482.514485351
Atomization enthalpy at 298.15 K (kcal/mol): -1490.2190408529
Atomization free energy at 298.15 K (kcal/mol): -1385.2712981481