Molecule SMILES: CC#CC12CC1CC2=O
Rotational constants A, B, C (GHz): 3.16068, 1.01665, 0.84299
Dipole moment mu (Debye): 3.1416
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1402.5954
Zero-point vibrational energy (Hartree): 0.134269
Internal energy at 0 K (Hartree): -384.662688
Internal energy at 298.15 K (Hartree): -384.653719
Enthalpy at 298.15 K (Hartree): -384.652775
Free energy at 298.15 K (Hartree): -384.697714
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1770.6728932411
Atomization energy at 298.15 K (kcal/mol): -1780.1551817401
Atomization enthalpy at 298.15 K (kcal/mol): -1789.638097748
Atomization free energy at 298.15 K (kcal/mol): -1656.7680870701