Molecule SMILES: C1CC23CC4OC2CC134
Rotational constants A, B, C (GHz): 3.08554, 2.05817, 1.74338
Dipole moment mu (Debye): 1.8747
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 860.4942
Zero-point vibrational energy (Hartree): 0.162111
Internal energy at 0 K (Hartree): -385.792457
Internal energy at 298.15 K (Hartree): -385.786292
Enthalpy at 298.15 K (Hartree): -385.785348
Free energy at 298.15 K (Hartree): -385.822376
Heat capacity at 298.15 K (cal/mol K): 27.469
Atomization energy at 0 K (kcal/mol): -1851.7614887481
Atomization energy at 298.15 K (kcal/mol): -1864.7804179711
Atomization enthalpy at 298.15 K (kcal/mol): -1875.449325989
Atomization free energy at 298.15 K (kcal/mol): -1721.2810323421