Molecule SMILES: C1C(CC12CC(=O)C2)O
Rotational constants A, B, C (GHz): 5.33011, 0.83843, 0.82962
Dipole moment mu (Debye): 2.1295
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1401.896
Zero-point vibrational energy (Hartree): 0.157532
Internal energy at 0 K (Hartree): -423.020119
Internal energy at 298.15 K (Hartree): -423.011504
Enthalpy at 298.15 K (Hartree): -423.01056
Free energy at 298.15 K (Hartree): -423.054345
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1857.9455899431
Atomization energy at 298.15 K (kcal/mol): -1869.4264946071
Atomization enthalpy at 298.15 K (kcal/mol): -1880.095402625
Atomization free energy at 298.15 K (kcal/mol): -1729.9117911281