Molecule SMILES: C#CC#CC1CC(=O)C1
Rotational constants A, B, C (GHz): 7.24859, 0.60537, 0.59544
Dipole moment mu (Debye): 1.7898
Isotropic polarizability alpha (Bohr^3): 90.3
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1784.4893
Zero-point vibrational energy (Hartree): 0.109828
Internal energy at 0 K (Hartree): -383.444276
Internal energy at 298.15 K (Hartree): -383.435529
Enthalpy at 298.15 K (Hartree): -383.434585
Free energy at 298.15 K (Hartree): -383.478595
Heat capacity at 298.15 K (cal/mol K): 31.938
Atomization energy at 0 K (kcal/mol): -1633.9600174471
Atomization energy at 298.15 K (kcal/mol): -1641.804507456
Atomization enthalpy at 298.15 K (kcal/mol): -1650.101431454
Atomization free energy at 298.15 K (kcal/mol): -1532.982524185