Molecule SMILES: CC(O)C1CC11CCC1
Rotational constants A, B, C (GHz): 3.17297, 1.01743, 0.89573
Dipole moment mu (Debye): 1.353
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1423.6199
Zero-point vibrational energy (Hartree): 0.204679
Internal energy at 0 K (Hartree): -388.268055
Internal energy at 298.15 K (Hartree): -388.258184
Enthalpy at 298.15 K (Hartree): -388.257239
Free energy at 298.15 K (Hartree): -388.303102
Heat capacity at 298.15 K (cal/mol K): 37.294
Atomization energy at 0 K (kcal/mol): -2149.5182743021
Atomization energy at 298.15 K (kcal/mol): -2163.7658661471
Atomization enthalpy at 298.15 K (kcal/mol): -2176.806130676
Atomization free energy at 298.15 K (kcal/mol): -1995.513760504