Molecule SMILES: C1C2C3CC4OCC24C13
Rotational constants A, B, C (GHz): 3.10056, 1.9236, 1.45419
Dipole moment mu (Debye): 1.72
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 930.3986
Zero-point vibrational energy (Hartree): 0.162
Internal energy at 0 K (Hartree): -385.797789
Internal energy at 298.15 K (Hartree): -385.791442
Enthalpy at 298.15 K (Hartree): -385.790498
Free energy at 298.15 K (Hartree): -385.828144
Heat capacity at 298.15 K (cal/mol K): 27.249
Atomization energy at 0 K (kcal/mol): -1855.1073667361
Atomization energy at 298.15 K (kcal/mol): -1868.0120893211
Atomization enthalpy at 298.15 K (kcal/mol): -1878.680997339
Atomization free energy at 298.15 K (kcal/mol): -1724.9005042541