Molecule SMILES: CC(=O)C#CCCC#C
Rotational constants A, B, C (GHz): 7.11771, 0.49352, 0.46548
Dipole moment mu (Debye): 3.0492
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 2255.0687
Zero-point vibrational energy (Hartree): 0.131797
Internal energy at 0 K (Hartree): -384.651016
Internal energy at 298.15 K (Hartree): -384.640496
Enthalpy at 298.15 K (Hartree): -384.639552
Free energy at 298.15 K (Hartree): -384.688562
Heat capacity at 298.15 K (cal/mol K): 35.665
Atomization energy at 0 K (kcal/mol): -1763.3486081931
Atomization energy at 298.15 K (kcal/mol): -1771.857630233
Atomization enthalpy at 298.15 K (kcal/mol): -1781.340546241
Atomization free energy at 298.15 K (kcal/mol): -1651.025124702