Molecule SMILES: CC12COC1C(=O)CO2
Rotational constants A, B, C (GHz): 2.68416, 1.59169, 1.31926
Dipole moment mu (Debye): 2.8225
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1012.204
Zero-point vibrational energy (Hartree): 0.135021
Internal energy at 0 K (Hartree): -458.958666
Internal energy at 298.15 K (Hartree): -458.950661
Enthalpy at 298.15 K (Hartree): -458.949717
Free energy at 298.15 K (Hartree): -458.991407
Heat capacity at 298.15 K (cal/mol K): 29.982
Atomization energy at 0 K (kcal/mol): -1683.0500465171
Atomization energy at 298.15 K (kcal/mol): -1693.1359986741
Atomization enthalpy at 298.15 K (kcal/mol): -1702.618914682
Atomization free energy at 298.15 K (kcal/mol): -1567.1993349371