Molecule SMILES: CC1CC11CC(O)C1=O
Rotational constants A, B, C (GHz): 2.78193, 1.18028, 1.00554
Dipole moment mu (Debye): 2.1707
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1256.5283
Zero-point vibrational energy (Hartree): 0.157088
Internal energy at 0 K (Hartree): -423.020627
Internal energy at 298.15 K (Hartree): -423.011141
Enthalpy at 298.15 K (Hartree): -423.010197
Free energy at 298.15 K (Hartree): -423.055433
Heat capacity at 298.15 K (cal/mol K): 34.431
Atomization energy at 0 K (kcal/mol): -1858.2643645151
Atomization energy at 298.15 K (kcal/mol): -1869.1987088401
Atomization enthalpy at 298.15 K (kcal/mol): -1879.867616858
Atomization free energy at 298.15 K (kcal/mol): -1730.5945209201