Molecule SMILES: CC1C(=O)OCC11CO1
Rotational constants A, B, C (GHz): 2.80608, 1.4498, 1.153
Dipole moment mu (Debye): 4.4138
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1080.3783
Zero-point vibrational energy (Hartree): 0.135474
Internal energy at 0 K (Hartree): -458.98698
Internal energy at 298.15 K (Hartree): -458.978784
Enthalpy at 298.15 K (Hartree): -458.97784
Free energy at 298.15 K (Hartree): -459.020279
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1700.8173363431
Atomization energy at 298.15 K (kcal/mol): -1710.7834342811
Atomization enthalpy at 298.15 K (kcal/mol): -1720.2663502891
Atomization free energy at 298.15 K (kcal/mol): -1585.316774785