Molecule SMILES: CC1(CC1)CC#CC=O
Rotational constants A, B, C (GHz): 4.46274, 0.63724, 0.62057
Dipole moment mu (Debye): 3.9716
Isotropic polarizability alpha (Bohr^3): 87.54
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1826.1967
Zero-point vibrational energy (Hartree): 0.156524
Internal energy at 0 K (Hartree): -385.861507
Internal energy at 298.15 K (Hartree): -385.85149
Enthalpy at 298.15 K (Hartree): -385.850545
Free energy at 298.15 K (Hartree): -385.898286
Heat capacity at 298.15 K (cal/mol K): 35.177
Atomization energy at 0 K (kcal/mol): -1895.0909851981
Atomization energy at 298.15 K (kcal/mol): -1905.6927497531
Atomization enthalpy at 298.15 K (kcal/mol): -1916.361030262
Atomization free energy at 298.15 K (kcal/mol): -1768.9152405321