Molecule SMILES: CC#CC(C)C#CC=O
Rotational constants A, B, C (GHz): 3.01642, 0.62688, 0.53357
Dipole moment mu (Debye): 4.1105
Isotropic polarizability alpha (Bohr^3): 89.62
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 2020.7234
Zero-point vibrational energy (Hartree): 0.131818
Internal energy at 0 K (Hartree): -384.645033
Internal energy at 298.15 K (Hartree): -384.634027
Enthalpy at 298.15 K (Hartree): -384.633083
Free energy at 298.15 K (Hartree): -384.684749
Heat capacity at 298.15 K (cal/mol K): 35.706
Atomization energy at 0 K (kcal/mol): -1759.5942218461
Atomization energy at 298.15 K (kcal/mol): -1767.7982745121
Atomization enthalpy at 298.15 K (kcal/mol): -1777.28119052
Atomization free energy at 298.15 K (kcal/mol): -1648.6324328851