Molecule SMILES: CC1COC(C)C11CC1
Rotational constants A, B, C (GHz): 2.17795, 1.70426, 1.10576
Dipole moment mu (Debye): 1.4853
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1193.4974
Zero-point vibrational energy (Hartree): 0.205925
Internal energy at 0 K (Hartree): -388.291034
Internal energy at 298.15 K (Hartree): -388.281782
Enthalpy at 298.15 K (Hartree): -388.280838
Free energy at 298.15 K (Hartree): -388.324836
Heat capacity at 298.15 K (cal/mol K): 35.965
Atomization energy at 0 K (kcal/mol): -2163.9378036131
Atomization energy at 298.15 K (kcal/mol): -2178.5738235291
Atomization enthalpy at 298.15 K (kcal/mol): -2191.614715567
Atomization free energy at 298.15 K (kcal/mol): -2009.15204111