Molecule SMILES: CC12OC1C(O)C21CC1
Rotational constants A, B, C (GHz): 2.13047, 1.90685, 1.22989
Dipole moment mu (Debye): 2.1931
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1066.292
Zero-point vibrational energy (Hartree): 0.157707
Internal energy at 0 K (Hartree): -422.976279
Internal energy at 298.15 K (Hartree): -422.967693
Enthalpy at 298.15 K (Hartree): -422.966749
Free energy at 298.15 K (Hartree): -423.009092
Heat capacity at 298.15 K (cal/mol K): 33.354
Atomization energy at 0 K (kcal/mol): -1830.435595383
Atomization energy at 298.15 K (kcal/mol): -1841.9346978081
Atomization enthalpy at 298.15 K (kcal/mol): -1852.603605826
Atomization free energy at 298.15 K (kcal/mol): -1701.5151263511