Molecule SMILES: CC1CC11CC(=O)O1
Rotational constants A, B, C (GHz): 5.13315, 1.33216, 1.2323
Dipole moment mu (Debye): 4.1902
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1005.7179
Zero-point vibrational energy (Hartree): 0.129508
Internal energy at 0 K (Hartree): -383.75566
Internal energy at 298.15 K (Hartree): -383.748144
Enthalpy at 298.15 K (Hartree): -383.7472
Free energy at 298.15 K (Hartree): -383.787468
Heat capacity at 298.15 K (cal/mol K): 28.121
Atomization energy at 0 K (kcal/mol): -1596.185858174
Atomization energy at 298.15 K (kcal/mol): -1605.6901094881
Atomization enthalpy at 298.15 K (kcal/mol): -1614.580657
Atomization free energy at 298.15 K (kcal/mol): -1489.1328227741