Molecule SMILES: CC#CCC(=O)C#CC
Rotational constants A, B, C (GHz): 7.35822, 0.53751, 0.50561
Dipole moment mu (Debye): 3.1549
Isotropic polarizability alpha (Bohr^3): 90.34
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 2168.3962
Zero-point vibrational energy (Hartree): 0.13113
Internal energy at 0 K (Hartree): -384.660397
Internal energy at 298.15 K (Hartree): -384.649114
Enthalpy at 298.15 K (Hartree): -384.64817
Free energy at 298.15 K (Hartree): -384.701795
Heat capacity at 298.15 K (cal/mol K): 36.084
Atomization energy at 0 K (kcal/mol): -1769.235270122
Atomization energy at 298.15 K (kcal/mol): -1777.2655027951
Atomization enthalpy at 298.15 K (kcal/mol): -1786.748418803
Atomization free energy at 298.15 K (kcal/mol): -1659.3289512991