Molecule SMILES: OC12CC1C(=O)OCC2
Rotational constants A, B, C (GHz): 2.70425, 1.56127, 1.15818
Dipole moment mu (Debye): 5.0242
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1054.334
Zero-point vibrational energy (Hartree): 0.136427
Internal energy at 0 K (Hartree): -458.985676
Internal energy at 298.15 K (Hartree): -458.977801
Enthalpy at 298.15 K (Hartree): -458.976857
Free energy at 298.15 K (Hartree): -459.018224
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1699.9990646071
Atomization energy at 298.15 K (kcal/mol): -1710.166592934
Atomization enthalpy at 298.15 K (kcal/mol): -1719.649508942
Atomization free energy at 298.15 K (kcal/mol): -1584.02724379