Molecule SMILES: CC#CC1CCC(=O)C1
Rotational constants A, B, C (GHz): 4.76607, 0.73055, 0.65909
Dipole moment mu (Debye): 2.9832
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1702.2874
Zero-point vibrational energy (Hartree): 0.158189
Internal energy at 0 K (Hartree): -385.907401
Internal energy at 298.15 K (Hartree): -385.897898
Enthalpy at 298.15 K (Hartree): -385.896953
Free energy at 298.15 K (Hartree): -385.9439
Heat capacity at 298.15 K (cal/mol K): 33.735
Atomization energy at 0 K (kcal/mol): -1923.8898832441
Atomization energy at 298.15 K (kcal/mol): -1934.8141874251
Atomization enthalpy at 298.15 K (kcal/mol): -1945.482467934
Atomization free energy at 298.15 K (kcal/mol): -1797.5384360581