Molecule SMILES: CC1C2C1C1(O)C(O)C21
Rotational constants A, B, C (GHz): 2.56172, 1.40652, 1.13637
Dipole moment mu (Debye): 0.8825
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1151.8781
Zero-point vibrational energy (Hartree): 0.157019
Internal energy at 0 K (Hartree): -422.939836
Internal energy at 298.15 K (Hartree): -422.930932
Enthalpy at 298.15 K (Hartree): -422.929988
Free energy at 298.15 K (Hartree): -422.972643
Heat capacity at 298.15 K (cal/mol K): 34.776
Atomization energy at 0 K (kcal/mol): -1807.5672848961
Atomization energy at 298.15 K (kcal/mol): -1818.866839459
Atomization enthalpy at 298.15 K (kcal/mol): -1829.535747477
Atomization free energy at 298.15 K (kcal/mol): -1678.6430508101