Molecule SMILES: CC12CC1(O)C(O)C2O
Rotational constants A, B, C (GHz): 1.9767, 1.8685, 1.25967
Dipole moment mu (Debye): 2.6123
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1065.823
Zero-point vibrational energy (Hartree): 0.157791
Internal energy at 0 K (Hartree): -460.130313
Internal energy at 298.15 K (Hartree): -460.121274
Enthalpy at 298.15 K (Hartree): -460.12033
Free energy at 298.15 K (Hartree): -460.163447
Heat capacity at 298.15 K (cal/mol K): 35.116
Atomization energy at 0 K (kcal/mol): -1790.4174639261
Atomization energy at 298.15 K (kcal/mol): -1801.6316772651
Atomization enthalpy at 298.15 K (kcal/mol): -1812.3005852831
Atomization free energy at 298.15 K (kcal/mol): -1661.442401611