Molecule SMILES: OC1CC2CC(=O)OC12
Rotational constants A, B, C (GHz): 2.98447, 1.51477, 1.3269
Dipole moment mu (Debye): 5.4761
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 998.6979
Zero-point vibrational energy (Hartree): 0.136965
Internal energy at 0 K (Hartree): -458.992321
Internal energy at 298.15 K (Hartree): -458.984758
Enthalpy at 298.15 K (Hartree): -458.983814
Free energy at 298.15 K (Hartree): -459.024707
Heat capacity at 298.15 K (cal/mol K): 29.131
Atomization energy at 0 K (kcal/mol): -1704.1688619121
Atomization energy at 298.15 K (kcal/mol): -1714.5321730471
Atomization enthalpy at 298.15 K (kcal/mol): -1724.0150890551
Atomization free energy at 298.15 K (kcal/mol): -1588.095384637