Molecule SMILES: C1CC11OC2CCC12
Rotational constants A, B, C (GHz): 4.44546, 1.79285, 1.58683
Dipole moment mu (Debye): 1.5904
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 869.9586
Zero-point vibrational energy (Hartree): 0.154261
Internal energy at 0 K (Hartree): -347.754218
Internal energy at 298.15 K (Hartree): -347.74731
Enthalpy at 298.15 K (Hartree): -347.746365
Free energy at 298.15 K (Hartree): -347.785347
Heat capacity at 298.15 K (cal/mol K): 27.401
Atomization energy at 0 K (kcal/mol): -1731.614223045
Atomization energy at 298.15 K (kcal/mol): -1743.2777328281
Atomization enthalpy at 298.15 K (kcal/mol): -1753.353644841
Atomization free energy at 298.15 K (kcal/mol): -1611.020170934