Molecule SMILES: OC1C2OC3OCC2C13
Rotational constants A, B, C (GHz): 3.77813, 1.60729, 1.49148
Dipole moment mu (Debye): 2.0043
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 905.2936
Zero-point vibrational energy (Hartree): 0.139211
Internal energy at 0 K (Hartree): -458.944026
Internal energy at 298.15 K (Hartree): -458.937758
Enthalpy at 298.15 K (Hartree): -458.936814
Free energy at 298.15 K (Hartree): -458.974416
Heat capacity at 298.15 K (cal/mol K): 26.371
Atomization energy at 0 K (kcal/mol): -1673.8633147571
Atomization energy at 298.15 K (kcal/mol): -1685.039250047
Atomization enthalpy at 298.15 K (kcal/mol): -1694.522166055
Atomization free energy at 298.15 K (kcal/mol): -1556.537329518