Molecule SMILES: CC(O)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.63238, 1.6367, 1.43317
Dipole moment mu (Debye): 1.4024
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 965.1435
Zero-point vibrational energy (Hartree): 0.177293
Internal energy at 0 K (Hartree): -348.957227
Internal energy at 298.15 K (Hartree): -348.949251
Enthalpy at 298.15 K (Hartree): -348.948307
Free energy at 298.15 K (Hartree): -348.989481
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1858.661577712
Atomization energy at 298.15 K (kcal/mol): -1871.432013371
Atomization enthalpy at 298.15 K (kcal/mol): -1882.694544903
Atomization free energy at 298.15 K (kcal/mol): -1725.402511454