Molecule SMILES: CC1C2OC3CC3(C)C12
Rotational constants A, B, C (GHz): 2.46885, 1.7568, 1.3757
Dipole moment mu (Debye): 1.388
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1045.3093
Zero-point vibrational energy (Hartree): 0.182703
Internal energy at 0 K (Hartree): -387.066477
Internal energy at 298.15 K (Hartree): -387.058036
Enthalpy at 298.15 K (Hartree): -387.057092
Free energy at 298.15 K (Hartree): -387.098944
Heat capacity at 298.15 K (cal/mol K): 33.457
Atomization energy at 0 K (kcal/mol): -2023.3688850141
Atomization energy at 298.15 K (kcal/mol): -2036.736709241
Atomization enthalpy at 298.15 K (kcal/mol): -2048.591609269
Atomization free energy at 298.15 K (kcal/mol): -1881.116359768