Molecule SMILES: COC1C(O)C11CCO1
Rotational constants A, B, C (GHz): 2.25512, 1.39012, 1.08507
Dipole moment mu (Debye): 2.5503
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1195.0645
Zero-point vibrational energy (Hartree): 0.156941
Internal energy at 0 K (Hartree): -460.096783
Internal energy at 298.15 K (Hartree): -460.087292
Enthalpy at 298.15 K (Hartree): -460.086348
Free energy at 298.15 K (Hartree): -460.131498
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -1769.3770871561
Atomization energy at 298.15 K (kcal/mol): -1780.307666427
Atomization enthalpy at 298.15 K (kcal/mol): -1790.976574445
Atomization free energy at 298.15 K (kcal/mol): -1641.39411657