Molecule SMILES: C#CC#CC(=O)C1CC1
Rotational constants A, B, C (GHz): 5.56133, 0.66037, 0.6187
Dipole moment mu (Debye): 2.8926
Isotropic polarizability alpha (Bohr^3): 94.44
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1748.2743
Zero-point vibrational energy (Hartree): 0.110292
Internal energy at 0 K (Hartree): -383.438481
Internal energy at 298.15 K (Hartree): -383.429503
Enthalpy at 298.15 K (Hartree): -383.428559
Free energy at 298.15 K (Hartree): -383.473178
Heat capacity at 298.15 K (cal/mol K): 32.084
Atomization energy at 0 K (kcal/mol): -1630.3236027921
Atomization energy at 298.15 K (kcal/mol): -1638.0231382221
Atomization enthalpy at 298.15 K (kcal/mol): -1646.32006222
Atomization free energy at 298.15 K (kcal/mol): -1529.583307932