Molecule SMILES: C1CC1C12CC3C(O1)C23
Rotational constants A, B, C (GHz): 4.0001, 1.35025, 1.26426
Dipole moment mu (Debye): 1.504
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1060.1749
Zero-point vibrational energy (Hartree): 0.159962
Internal energy at 0 K (Hartree): -385.809234
Internal energy at 298.15 K (Hartree): -385.801994
Enthalpy at 298.15 K (Hartree): -385.80105
Free energy at 298.15 K (Hartree): -385.840974
Heat capacity at 298.15 K (cal/mol K): 29.561
Atomization energy at 0 K (kcal/mol): -1862.2892072411
Atomization energy at 298.15 K (kcal/mol): -1874.6335642891
Atomization enthalpy at 298.15 K (kcal/mol): -1885.302472307
Atomization free energy at 298.15 K (kcal/mol): -1732.9514447241