Molecule SMILES: COC12COC3C1OC23
Rotational constants A, B, C (GHz): 2.81652, 1.76257, 1.30323
Dipole moment mu (Debye): 1.9978
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 981.1455
Zero-point vibrational energy (Hartree): 0.13538
Internal energy at 0 K (Hartree): -458.870148
Internal energy at 298.15 K (Hartree): -458.862654
Enthalpy at 298.15 K (Hartree): -458.86171
Free energy at 298.15 K (Hartree): -458.902435
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1627.504204855
Atomization energy at 298.15 K (kcal/mol): -1637.9108141111
Atomization enthalpy at 298.15 K (kcal/mol): -1647.3937301191
Atomization free energy at 298.15 K (kcal/mol): -1511.368604189