Molecule SMILES: C1C2CC34CC(O3)C1C24
Rotational constants A, B, C (GHz): 2.93952, 2.24751, 1.80527
Dipole moment mu (Debye): 1.4381
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 840.7945
Zero-point vibrational energy (Hartree): 0.161788
Internal energy at 0 K (Hartree): -385.77364
Internal energy at 298.15 K (Hartree): -385.767701
Enthalpy at 298.15 K (Hartree): -385.766757
Free energy at 298.15 K (Hartree): -385.803337
Heat capacity at 298.15 K (cal/mol K): 27.073
Atomization energy at 0 K (kcal/mol): -1839.9536518951
Atomization energy at 298.15 K (kcal/mol): -1853.1143981521
Atomization enthalpy at 298.15 K (kcal/mol): -1863.78330617
Atomization free energy at 298.15 K (kcal/mol): -1709.3338884911