Molecule SMILES: CCC#CC#CCC=O
Rotational constants A, B, C (GHz): 9.9856, 0.39753, 0.38675
Dipole moment mu (Debye): 3.0378
Isotropic polarizability alpha (Bohr^3): 99.77
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 2731.4144
Zero-point vibrational energy (Hartree): 0.132567
Internal energy at 0 K (Hartree): -384.660381
Internal energy at 298.15 K (Hartree): -384.649909
Enthalpy at 298.15 K (Hartree): -384.648965
Free energy at 298.15 K (Hartree): -384.698518
Heat capacity at 298.15 K (cal/mol K): 34.864
Atomization energy at 0 K (kcal/mol): -1769.225229978
Atomization energy at 298.15 K (kcal/mol): -1777.7643724501
Atomization enthalpy at 298.15 K (kcal/mol): -1787.247288458
Atomization free energy at 298.15 K (kcal/mol): -1657.2726043061