Molecule SMILES: CC(O)CC12CCC1O2
Rotational constants A, B, C (GHz): 3.9451, 0.96551, 0.87434
Dipole moment mu (Debye): 3.1772
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1406.2315
Zero-point vibrational energy (Hartree): 0.181182
Internal energy at 0 K (Hartree): -424.196112
Internal energy at 298.15 K (Hartree): -424.186914
Enthalpy at 298.15 K (Hartree): -424.18597
Free energy at 298.15 K (Hartree): -424.23038
Heat capacity at 298.15 K (cal/mol K): 35.104
Atomization energy at 0 K (kcal/mol): -1968.0401614661
Atomization energy at 298.15 K (kcal/mol): -1980.932333871
Atomization enthalpy at 298.15 K (kcal/mol): -1992.787233899
Atomization free energy at 298.15 K (kcal/mol): -1826.6617562571