Molecule SMILES: CC12OC3CC1C(O)C23
Rotational constants A, B, C (GHz): 2.53475, 1.94257, 1.44151
Dipole moment mu (Debye): 2.1335
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 960.6003
Zero-point vibrational energy (Hartree): 0.160139
Internal energy at 0 K (Hartree): -422.986958
Internal energy at 298.15 K (Hartree): -422.979516
Enthalpy at 298.15 K (Hartree): -422.978572
Free energy at 298.15 K (Hartree): -423.018241
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1837.1367639941
Atomization energy at 298.15 K (kcal/mol): -1849.353736715
Atomization enthalpy at 298.15 K (kcal/mol): -1860.022644733
Atomization free energy at 298.15 K (kcal/mol): -1707.2562061921