Molecule SMILES: CC1C2CC1OC(=O)O2
Rotational constants A, B, C (GHz): 3.70709, 1.33051, 1.26381
Dipole moment mu (Debye): 5.725
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1043.3899
Zero-point vibrational energy (Hartree): 0.137104
Internal energy at 0 K (Hartree): -458.995144
Internal energy at 298.15 K (Hartree): -458.987843
Enthalpy at 298.15 K (Hartree): -458.986899
Free energy at 298.15 K (Hartree): -459.026805
Heat capacity at 298.15 K (cal/mol K): 28.597
Atomization energy at 0 K (kcal/mol): -1705.9403198191
Atomization energy at 298.15 K (kcal/mol): -1716.468038312
Atomization enthalpy at 298.15 K (kcal/mol): -1725.9509543201
Atomization free energy at 298.15 K (kcal/mol): -1589.4118985191