Molecule SMILES: C1C2CC11COCCC21
Rotational constants A, B, C (GHz): 3.06113, 1.62972, 1.34099
Dipole moment mu (Debye): 1.1257
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0961
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1026.8115
Zero-point vibrational energy (Hartree): 0.186301
Internal energy at 0 K (Hartree): -387.039352
Internal energy at 298.15 K (Hartree): -387.032467
Enthalpy at 298.15 K (Hartree): -387.031523
Free energy at 298.15 K (Hartree): -387.070219
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -2006.3477033891
Atomization energy at 298.15 K (kcal/mol): -2020.6919316201
Atomization enthalpy at 298.15 K (kcal/mol): -2032.546831648
Atomization free energy at 298.15 K (kcal/mol): -1863.0911637431