Molecule SMILES: COC12CC(C)(C1)C2
Rotational constants A, B, C (GHz): 5.05932, 1.35372, 1.31365
Dipole moment mu (Debye): 1.1684
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1039.7476
Zero-point vibrational energy (Hartree): 0.176439
Internal energy at 0 K (Hartree): -348.957454
Internal energy at 298.15 K (Hartree): -348.949252
Enthalpy at 298.15 K (Hartree): -348.948308
Free energy at 298.15 K (Hartree): -348.989813
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1858.804022255
Atomization energy at 298.15 K (kcal/mol): -1871.43264088
Atomization enthalpy at 298.15 K (kcal/mol): -1882.695172412
Atomization free energy at 298.15 K (kcal/mol): -1725.610844442