Molecule SMILES: C#CCC#CC#CC=O
Rotational constants A, B, C (GHz): 9.60997, 0.43674, 0.41883
Dipole moment mu (Debye): 3.9986
Isotropic polarizability alpha (Bohr^3): 97.21
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 2396.9183
Zero-point vibrational energy (Hartree): 0.085557
Internal energy at 0 K (Hartree): -382.206832
Internal energy at 298.15 K (Hartree): -382.197195
Enthalpy at 298.15 K (Hartree): -382.196251
Free energy at 298.15 K (Hartree): -382.243754
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1485.3043903651
Atomization energy at 298.15 K (kcal/mol): -1490.8132918761
Atomization enthalpy at 298.15 K (kcal/mol): -1497.924223864
Atomization free energy at 298.15 K (kcal/mol): -1399.331264802