Molecule SMILES: C1CC23OCC2CCC13
Rotational constants A, B, C (GHz): 2.42907, 1.9374, 1.30798
Dipole moment mu (Debye): 1.5958
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1037.8718
Zero-point vibrational energy (Hartree): 0.185178
Internal energy at 0 K (Hartree): -387.077988
Internal energy at 298.15 K (Hartree): -387.070488
Enthalpy at 298.15 K (Hartree): -387.069544
Free energy at 298.15 K (Hartree): -387.110216
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -2030.5921411131
Atomization energy at 298.15 K (kcal/mol): -2044.550451309
Atomization enthalpy at 298.15 K (kcal/mol): -2056.405351337
Atomization free energy at 298.15 K (kcal/mol): -1888.189641216