Molecule SMILES: CC1CC2CC3C(O2)C13
Rotational constants A, B, C (GHz): 2.81018, 1.68485, 1.49539
Dipole moment mu (Debye): 1.3777
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1002.7894
Zero-point vibrational energy (Hartree): 0.186224
Internal energy at 0 K (Hartree): -387.102223
Internal energy at 298.15 K (Hartree): -387.095024
Enthalpy at 298.15 K (Hartree): -387.09408
Free energy at 298.15 K (Hartree): -387.133701
Heat capacity at 298.15 K (cal/mol K): 30.056
Atomization energy at 0 K (kcal/mol): -2045.799821728
Atomization energy at 298.15 K (kcal/mol): -2059.9470121331
Atomization enthalpy at 298.15 K (kcal/mol): -2071.801912161
Atomization free energy at 298.15 K (kcal/mol): -1902.926690081