Molecule SMILES: CC1(O)C2CC3(CC3)C12
Rotational constants A, B, C (GHz): 3.20294, 1.22141, 1.15337
Dipole moment mu (Debye): 1.2845
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1182.3422
Zero-point vibrational energy (Hartree): 0.181333
Internal energy at 0 K (Hartree): -387.042129
Internal energy at 298.15 K (Hartree): -387.033369
Enthalpy at 298.15 K (Hartree): -387.032424
Free energy at 298.15 K (Hartree): -387.074804
Heat capacity at 298.15 K (cal/mol K): 35.198
Atomization energy at 0 K (kcal/mol): -2008.090295882
Atomization energy at 298.15 K (kcal/mol): -2021.257944738
Atomization enthalpy at 298.15 K (kcal/mol): -2033.112217257
Atomization free energy at 298.15 K (kcal/mol): -1865.968292508