Molecule SMILES: CC1C2C3C4OCC13C24
Rotational constants A, B, C (GHz): 3.67755, 1.59004, 1.3648
Dipole moment mu (Debye): 1.7917
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 988.6132
Zero-point vibrational energy (Hartree): 0.160952
Internal energy at 0 K (Hartree): -385.797204
Internal energy at 298.15 K (Hartree): -385.790408
Enthalpy at 298.15 K (Hartree): -385.789464
Free energy at 298.15 K (Hartree): -385.828005
Heat capacity at 298.15 K (cal/mol K): 28.402
Atomization energy at 0 K (kcal/mol): -1854.7402739711
Atomization energy at 298.15 K (kcal/mol): -1867.3632450151
Atomization enthalpy at 298.15 K (kcal/mol): -1878.032153033
Atomization free energy at 298.15 K (kcal/mol): -1724.8132805031