Molecule SMILES: CC(O)C1C2CC1C2=O
Rotational constants A, B, C (GHz): 3.41014, 1.02566, 0.99292
Dipole moment mu (Debye): 2.5212
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1274.7745
Zero-point vibrational energy (Hartree): 0.158413
Internal energy at 0 K (Hartree): -422.986213
Internal energy at 298.15 K (Hartree): -422.977529
Enthalpy at 298.15 K (Hartree): -422.976585
Free energy at 298.15 K (Hartree): -423.019789
Heat capacity at 298.15 K (cal/mol K): 33.047
Atomization energy at 0 K (kcal/mol): -1836.6692697891
Atomization energy at 298.15 K (kcal/mol): -1848.106876332
Atomization enthalpy at 298.15 K (kcal/mol): -1858.77578435
Atomization free energy at 298.15 K (kcal/mol): -1708.227590124