Molecule SMILES: CC1C2OC3C(O)C3C12
Rotational constants A, B, C (GHz): 2.44778, 1.79191, 1.42502
Dipole moment mu (Debye): 1.8267
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 994.1908
Zero-point vibrational energy (Hartree): 0.160306
Internal energy at 0 K (Hartree): -422.969184
Internal energy at 298.15 K (Hartree): -422.96146
Enthalpy at 298.15 K (Hartree): -422.960516
Free energy at 298.15 K (Hartree): -423.001155
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1825.9834190281
Atomization energy at 298.15 K (kcal/mol): -1838.023434211
Atomization enthalpy at 298.15 K (kcal/mol): -1848.692342229
Atomization free energy at 298.15 K (kcal/mol): -1696.534587418