Molecule SMILES: CC1CC11OC(C)C1=O
Rotational constants A, B, C (GHz): 2.54766, 1.3231, 1.06768
Dipole moment mu (Debye): 1.4425
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1217.5866
Zero-point vibrational energy (Hartree): 0.156503
Internal energy at 0 K (Hartree): -423.02085
Internal energy at 298.15 K (Hartree): -423.011491
Enthalpy at 298.15 K (Hartree): -423.010547
Free energy at 298.15 K (Hartree): -423.055168
Heat capacity at 298.15 K (cal/mol K): 34.186
Atomization energy at 0 K (kcal/mol): -1858.4042990221
Atomization energy at 298.15 K (kcal/mol): -1869.41833699
Atomization enthalpy at 298.15 K (kcal/mol): -1880.087245008
Atomization free energy at 298.15 K (kcal/mol): -1730.428231035