Molecule SMILES: C1CC(C1)CC#CC=O
Rotational constants A, B, C (GHz): 5.90928, 0.56587, 0.53223
Dipole moment mu (Debye): 4.1175
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 2024.6191
Zero-point vibrational energy (Hartree): 0.157923
Internal energy at 0 K (Hartree): -385.860841
Internal energy at 298.15 K (Hartree): -385.851231
Enthalpy at 298.15 K (Hartree): -385.850287
Free energy at 298.15 K (Hartree): -385.897944
Heat capacity at 298.15 K (cal/mol K): 33.214
Atomization energy at 0 K (kcal/mol): -1894.673064204
Atomization energy at 298.15 K (kcal/mol): -1905.530224922
Atomization enthalpy at 298.15 K (kcal/mol): -1916.19913294
Atomization free energy at 298.15 K (kcal/mol): -1768.700632454