Molecule SMILES: CC1C2OCC12CC=O
Rotational constants A, B, C (GHz): 2.95049, 1.05073, 0.93707
Dipole moment mu (Debye): 2.2163
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1308.5477
Zero-point vibrational energy (Hartree): 0.157178
Internal energy at 0 K (Hartree): -422.989991
Internal energy at 298.15 K (Hartree): -422.980925
Enthalpy at 298.15 K (Hartree): -422.979981
Free energy at 298.15 K (Hartree): -423.024709
Heat capacity at 298.15 K (cal/mol K): 32.843
Atomization energy at 0 K (kcal/mol): -1839.039998791
Atomization energy at 298.15 K (kcal/mol): -1850.237896896
Atomization enthalpy at 298.15 K (kcal/mol): -1860.906804914
Atomization free energy at 298.15 K (kcal/mol): -1711.314934404