Molecule SMILES: C#CC1=CCCC(=O)C1
Rotational constants A, B, C (GHz): 3.15916, 1.15863, 0.88342
Dipole moment mu (Debye): 2.5494
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1275.6554
Zero-point vibrational energy (Hartree): 0.13537
Internal energy at 0 K (Hartree): -384.698865
Internal energy at 298.15 K (Hartree): -384.690484
Enthalpy at 298.15 K (Hartree): -384.68954
Free energy at 298.15 K (Hartree): -384.732169
Heat capacity at 298.15 K (cal/mol K): 31.672
Atomization energy at 0 K (kcal/mol): -1793.3742863341
Atomization energy at 298.15 K (kcal/mol): -1803.2255501251
Atomization enthalpy at 298.15 K (kcal/mol): -1812.708466133
Atomization free energy at 298.15 K (kcal/mol): -1678.3889096651