Molecule SMILES: C1C2(COC2)C11CCO1
Rotational constants A, B, C (GHz): 3.35227, 1.16363, 1.14778
Dipole moment mu (Debye): 2.5592
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1167.4473
Zero-point vibrational energy (Hartree): 0.158921
Internal energy at 0 K (Hartree): -422.959181
Internal energy at 298.15 K (Hartree): -422.950973
Enthalpy at 298.15 K (Hartree): -422.950029
Free energy at 298.15 K (Hartree): -422.992541
Heat capacity at 298.15 K (cal/mol K): 30.637
Atomization energy at 0 K (kcal/mol): -1819.7064465011
Atomization energy at 298.15 K (kcal/mol): -1831.442747328
Atomization enthalpy at 298.15 K (kcal/mol): -1842.111655346
Atomization free energy at 298.15 K (kcal/mol): -1691.129224892