Molecule SMILES: OC12CC1C1COC2O1
Rotational constants A, B, C (GHz): 3.0622, 1.74541, 1.6299
Dipole moment mu (Debye): 1.9319
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 886.2866
Zero-point vibrational energy (Hartree): 0.137972
Internal energy at 0 K (Hartree): -458.933496
Internal energy at 298.15 K (Hartree): -458.926888
Enthalpy at 298.15 K (Hartree): -458.925944
Free energy at 298.15 K (Hartree): -458.964038
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1667.2556449871
Atomization energy at 298.15 K (kcal/mol): -1678.2182272171
Atomization enthalpy at 298.15 K (kcal/mol): -1687.7011432251
Atomization free energy at 298.15 K (kcal/mol): -1550.025041116