Molecule SMILES: CC12CC3CC(C1)C3O2
Rotational constants A, B, C (GHz): 3.12992, 1.68353, 1.60418
Dipole moment mu (Debye): 1.2082
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 964.2146
Zero-point vibrational energy (Hartree): 0.185824
Internal energy at 0 K (Hartree): -387.111252
Internal energy at 298.15 K (Hartree): -387.104291
Enthalpy at 298.15 K (Hartree): -387.103346
Free energy at 298.15 K (Hartree): -387.141995
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -2051.465600489
Atomization energy at 298.15 K (kcal/mol): -2065.7621380361
Atomization enthalpy at 298.15 K (kcal/mol): -2077.616410555
Atomization free energy at 298.15 K (kcal/mol): -1908.1312497271