Molecule SMILES: CC12COCC1(O)CO2
Rotational constants A, B, C (GHz): 2.06362, 1.88987, 1.5772
Dipole moment mu (Debye): 2.1496
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 979.1649
Zero-point vibrational energy (Hartree): 0.158388
Internal energy at 0 K (Hartree): -460.149312
Internal energy at 298.15 K (Hartree): -460.140728
Enthalpy at 298.15 K (Hartree): -460.139783
Free energy at 298.15 K (Hartree): -460.182055
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1802.3395074171
Atomization energy at 298.15 K (kcal/mol): -1813.8392373511
Atomization enthalpy at 298.15 K (kcal/mol): -1824.50751786
Atomization free energy at 298.15 K (kcal/mol): -1673.1190890831