Molecule SMILES: COC1C2(C)CC1(C)C2
Rotational constants A, B, C (GHz): 2.01197, 1.6283, 1.08071
Dipole moment mu (Debye): 0.9793
Isotropic polarizability alpha (Bohr^3): 87.56
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1248.634
Zero-point vibrational energy (Hartree): 0.204154
Internal energy at 0 K (Hartree): -388.248094
Internal energy at 298.15 K (Hartree): -388.238291
Enthalpy at 298.15 K (Hartree): -388.237347
Free energy at 298.15 K (Hartree): -388.28228
Heat capacity at 298.15 K (cal/mol K): 37.207
Atomization energy at 0 K (kcal/mol): -2136.992567153
Atomization energy at 298.15 K (kcal/mol): -2151.2828296101
Atomization enthalpy at 298.15 K (kcal/mol): -2164.323721648
Atomization free energy at 298.15 K (kcal/mol): -1982.4477681061