Molecule SMILES: CC1C2CC3(CO3)C1O2
Rotational constants A, B, C (GHz): 2.59649, 1.72091, 1.38276
Dipole moment mu (Debye): 0.6161
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1005.3754
Zero-point vibrational energy (Hartree): 0.159865
Internal energy at 0 K (Hartree): -422.981931
Internal energy at 298.15 K (Hartree): -422.974359
Enthalpy at 298.15 K (Hartree): -422.973415
Free energy at 298.15 K (Hartree): -423.013658
Heat capacity at 298.15 K (cal/mol K): 30.403
Atomization energy at 0 K (kcal/mol): -1833.982276251
Atomization energy at 298.15 K (kcal/mol): -1846.1176728021
Atomization enthalpy at 298.15 K (kcal/mol): -1856.78658082
Atomization free energy at 298.15 K (kcal/mol): -1704.3803324451