Molecule SMILES: C1C2C3OC4C1OC4C23
Rotational constants A, B, C (GHz): 2.83479, 2.20564, 2.04175
Dipole moment mu (Debye): 1.0183
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 787.3176
Zero-point vibrational energy (Hartree): 0.140356
Internal energy at 0 K (Hartree): -421.807917
Internal energy at 298.15 K (Hartree): -421.802417
Enthalpy at 298.15 K (Hartree): -421.801473
Free energy at 298.15 K (Hartree): -421.837441
Heat capacity at 298.15 K (cal/mol K): 24.343
Atomization energy at 0 K (kcal/mol): -1725.129545039
Atomization energy at 298.15 K (kcal/mol): -1736.78803475
Atomization enthalpy at 298.15 K (kcal/mol): -1746.270950758
Atomization free energy at 298.15 K (kcal/mol): -1607.516160678