Molecule SMILES: CC1OC11C(C)CC1=O
Rotational constants A, B, C (GHz): 2.12009, 1.59731, 1.05597
Dipole moment mu (Debye): 3.6104
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1186.2728
Zero-point vibrational energy (Hartree): 0.156604
Internal energy at 0 K (Hartree): -423.020193
Internal energy at 298.15 K (Hartree): -423.010995
Enthalpy at 298.15 K (Hartree): -423.010051
Free energy at 298.15 K (Hartree): -423.054235
Heat capacity at 298.15 K (cal/mol K): 34.11
Atomization energy at 0 K (kcal/mol): -1857.9920256091
Atomization energy at 298.15 K (kcal/mol): -1869.107092526
Atomization enthalpy at 298.15 K (kcal/mol): -1879.776000544
Atomization free energy at 298.15 K (kcal/mol): -1729.842765138