Molecule SMILES: C#CC1=CC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 3.82884, 1.10875, 0.86436
Dipole moment mu (Debye): 5.4862
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.1077
HOMO-LUMO gap (Hartree): 0.13
Electronic spatial extent r2 (Bohr^2): 1223.4024
Zero-point vibrational energy (Hartree): 0.087766
Internal energy at 0 K (Hartree): -419.43685
Internal energy at 298.15 K (Hartree): -419.429032
Enthalpy at 298.15 K (Hartree): -419.428088
Free energy at 298.15 K (Hartree): -419.469587
Heat capacity at 298.15 K (cal/mol K): 28.678
Atomization energy at 0 K (kcal/mol): -1492.9669027641
Atomization energy at 298.15 K (kcal/mol): -1499.616615637
Atomization enthalpy at 298.15 K (kcal/mol): -1506.727547625
Atomization free energy at 298.15 K (kcal/mol): -1404.111628364