Molecule SMILES: CC1(O)CC11COCO1
Rotational constants A, B, C (GHz): 2.89383, 1.34761, 1.19457
Dipole moment mu (Debye): 0.9022
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1112.3441
Zero-point vibrational energy (Hartree): 0.158032
Internal energy at 0 K (Hartree): -460.140771
Internal energy at 298.15 K (Hartree): -460.13196
Enthalpy at 298.15 K (Hartree): -460.131016
Free energy at 298.15 K (Hartree): -460.174512
Heat capacity at 298.15 K (cal/mol K): 33.195
Atomization energy at 0 K (kcal/mol): -1796.979953048
Atomization energy at 298.15 K (kcal/mol): -1808.3372384391
Atomization enthalpy at 298.15 K (kcal/mol): -1819.006146457
Atomization free energy at 298.15 K (kcal/mol): -1668.385788696