Molecule SMILES: O=CC12CCC(CO1)O2
Rotational constants A, B, C (GHz): 3.23735, 1.51337, 1.31825
Dipole moment mu (Debye): 3.308
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 992.2535
Zero-point vibrational energy (Hartree): 0.136813
Internal energy at 0 K (Hartree): -458.976225
Internal energy at 298.15 K (Hartree): -458.968834
Enthalpy at 298.15 K (Hartree): -458.967889
Free energy at 298.15 K (Hartree): -459.008568
Heat capacity at 298.15 K (cal/mol K): 28.231
Atomization energy at 0 K (kcal/mol): -1694.0684770481
Atomization energy at 298.15 K (kcal/mol): -1704.5397197311
Atomization enthalpy at 298.15 K (kcal/mol): -1714.02200823
Atomization free energy at 298.15 K (kcal/mol): -1577.9680168861