Molecule SMILES: CC12C(O)C1C1COC21
Rotational constants A, B, C (GHz): 2.46342, 1.73346, 1.42539
Dipole moment mu (Debye): 2.9877
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1008.6964
Zero-point vibrational energy (Hartree): 0.158898
Internal energy at 0 K (Hartree): -422.951827
Internal energy at 298.15 K (Hartree): -422.943745
Enthalpy at 298.15 K (Hartree): -422.942801
Free energy at 298.15 K (Hartree): -422.983882
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1815.0917453151
Atomization energy at 298.15 K (kcal/mol): -1826.907112276
Atomization enthalpy at 298.15 K (kcal/mol): -1837.576020294
Atomization free energy at 298.15 K (kcal/mol): -1685.695624461