Molecule SMILES: CC1C2(O)CC(O)C12C
Rotational constants A, B, C (GHz): 1.94326, 1.48761, 1.38528
Dipole moment mu (Debye): 1.24
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1134.6318
Zero-point vibrational energy (Hartree): 0.180026
Internal energy at 0 K (Hartree): -424.197813
Internal energy at 298.15 K (Hartree): -424.187772
Enthalpy at 298.15 K (Hartree): -424.186828
Free energy at 298.15 K (Hartree): -424.231808
Heat capacity at 298.15 K (cal/mol K): 37.932
Atomization energy at 0 K (kcal/mol): -1969.1075542751
Atomization energy at 298.15 K (kcal/mol): -1981.470736593
Atomization enthalpy at 298.15 K (kcal/mol): -1993.325636621
Atomization free energy at 298.15 K (kcal/mol): -1827.557839109