Molecule SMILES: OC1C2OC3C2OCC13
Rotational constants A, B, C (GHz): 2.96576, 1.87722, 1.53258
Dipole moment mu (Debye): 1.4381
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 886.2403
Zero-point vibrational energy (Hartree): 0.13897
Internal energy at 0 K (Hartree): -458.933937
Internal energy at 298.15 K (Hartree): -458.927653
Enthalpy at 298.15 K (Hartree): -458.926709
Free energy at 298.15 K (Hartree): -458.964353
Heat capacity at 298.15 K (cal/mol K): 26.471
Atomization energy at 0 K (kcal/mol): -1667.5323764561
Atomization energy at 298.15 K (kcal/mol): -1678.6982716021
Atomization enthalpy at 298.15 K (kcal/mol): -1688.1811876101
Atomization free energy at 298.15 K (kcal/mol): -1550.222706451