Molecule SMILES: C1C2OC1C13CC(O1)C23
Rotational constants A, B, C (GHz): 3.74142, 1.74288, 1.666
Dipole moment mu (Debye): 0.7873
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 860.6997
Zero-point vibrational energy (Hartree): 0.137981
Internal energy at 0 K (Hartree): -421.678572
Internal energy at 298.15 K (Hartree): -421.672739
Enthalpy at 298.15 K (Hartree): -421.671795
Free energy at 298.15 K (Hartree): -421.708374
Heat capacity at 298.15 K (cal/mol K): 25.695
Atomization energy at 0 K (kcal/mol): -1643.964393434
Atomization energy at 298.15 K (kcal/mol): -1655.413922648
Atomization enthalpy at 298.15 K (kcal/mol): -1664.896838656
Atomization free energy at 298.15 K (kcal/mol): -1526.525456575