Molecule SMILES: C1CC11OCCC11CO1
Rotational constants A, B, C (GHz): 2.18041, 2.01233, 1.27318
Dipole moment mu (Debye): 1.3223
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1032.7288
Zero-point vibrational energy (Hartree): 0.159389
Internal energy at 0 K (Hartree): -422.99237
Internal energy at 298.15 K (Hartree): -422.984531
Enthalpy at 298.15 K (Hartree): -422.983587
Free energy at 298.15 K (Hartree): -423.025156
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1840.5328427021
Atomization energy at 298.15 K (kcal/mol): -1852.50069435
Atomization enthalpy at 298.15 K (kcal/mol): -1863.169602368
Atomization free energy at 298.15 K (kcal/mol): -1711.595430927