Molecule SMILES: C1CC23CC(C4OC24)C13
Rotational constants A, B, C (GHz): 3.76613, 1.62396, 1.47451
Dipole moment mu (Debye): 1.9713
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 941.2037
Zero-point vibrational energy (Hartree): 0.162031
Internal energy at 0 K (Hartree): -385.796841
Internal energy at 298.15 K (Hartree): -385.790609
Enthalpy at 298.15 K (Hartree): -385.789665
Free energy at 298.15 K (Hartree): -385.826931
Heat capacity at 298.15 K (cal/mol K): 27.639
Atomization energy at 0 K (kcal/mol): -1854.512488204
Atomization energy at 298.15 K (kcal/mol): -1867.4893743241
Atomization enthalpy at 298.15 K (kcal/mol): -1878.158282342
Atomization free energy at 298.15 K (kcal/mol): -1724.1393358371