Molecule SMILES: C1OCC23OC4C2C1C34
Rotational constants A, B, C (GHz): 3.44915, 1.92868, 1.49824
Dipole moment mu (Debye): 1.9035
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 873.4985
Zero-point vibrational energy (Hartree): 0.137774
Internal energy at 0 K (Hartree): -421.71783
Internal energy at 298.15 K (Hartree): -421.71166
Enthalpy at 298.15 K (Hartree): -421.710716
Free energy at 298.15 K (Hartree): -421.748056
Heat capacity at 298.15 K (cal/mol K): 25.994
Atomization energy at 0 K (kcal/mol): -1668.599141756
Atomization energy at 298.15 K (kcal/mol): -1679.837200437
Atomization enthalpy at 298.15 K (kcal/mol): -1689.320116445
Atomization free energy at 298.15 K (kcal/mol): -1551.4262687131