Molecule SMILES: C1C2OC3C4OC13C4O2
Rotational constants A, B, C (GHz): 2.9651, 1.77455, 1.5408
Dipole moment mu (Debye): 1.4572
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 879.9123
Zero-point vibrational energy (Hartree): 0.114468
Internal energy at 0 K (Hartree): -457.789982
Internal energy at 298.15 K (Hartree): -457.7835
Enthalpy at 298.15 K (Hartree): -457.782556
Free energy at 298.15 K (Hartree): -457.820828
Heat capacity at 298.15 K (cal/mol K): 25.994
Atomization energy at 0 K (kcal/mol): -1577.5419382751
Atomization energy at 298.15 K (kcal/mol): -1586.806481151
Atomization enthalpy at 298.15 K (kcal/mol): -1595.103405149
Atomization free energy at 298.15 K (kcal/mol): -1473.8730589121