Molecule SMILES: OCC1(O)CC11CCO1
Rotational constants A, B, C (GHz): 3.39738, 1.09623, 0.99802
Dipole moment mu (Debye): 3.4609
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1248.1585
Zero-point vibrational energy (Hartree): 0.15702
Internal energy at 0 K (Hartree): -460.10859
Internal energy at 298.15 K (Hartree): -460.099211
Enthalpy at 298.15 K (Hartree): -460.098267
Free energy at 298.15 K (Hartree): -460.142959
Heat capacity at 298.15 K (cal/mol K): 34.619
Atomization energy at 0 K (kcal/mol): -1776.7860859191
Atomization energy at 298.15 K (kcal/mol): -1787.7869461981
Atomization enthalpy at 298.15 K (kcal/mol): -1798.455854216
Atomization free energy at 298.15 K (kcal/mol): -1648.5859972191