Molecule SMILES: COC1(C)CC(C)C1
Rotational constants A, B, C (GHz): 3.71692, 1.31195, 1.19893
Dipole moment mu (Debye): 1.0913
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1147.6959
Zero-point vibrational energy (Hartree): 0.198497
Internal energy at 0 K (Hartree): -350.196777
Internal energy at 298.15 K (Hartree): -350.187468
Enthalpy at 298.15 K (Hartree): -350.186524
Free energy at 298.15 K (Hartree): -350.230177
Heat capacity at 298.15 K (cal/mol K): 35.151
Atomization energy at 0 K (kcal/mol): -2008.638738748
Atomization energy at 298.15 K (kcal/mol): -2022.349810398
Atomization enthalpy at 298.15 K (kcal/mol): -2034.79833394
Atomization free energy at 298.15 K (kcal/mol): -1862.727836032