Molecule SMILES: OC1C2C3OCOC2C13
Rotational constants A, B, C (GHz): 4.0778, 1.43076, 1.24338
Dipole moment mu (Debye): 1.7404
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 995.601
Zero-point vibrational energy (Hartree): 0.138065
Internal energy at 0 K (Hartree): -458.901498
Internal energy at 298.15 K (Hartree): -458.894757
Enthalpy at 298.15 K (Hartree): -458.893812
Free energy at 298.15 K (Hartree): -458.932316
Heat capacity at 298.15 K (cal/mol K): 27.594
Atomization energy at 0 K (kcal/mol): -1647.1766120051
Atomization energy at 298.15 K (kcal/mol): -1658.055735538
Atomization enthalpy at 298.15 K (kcal/mol): -1667.538024037
Atomization free energy at 298.15 K (kcal/mol): -1530.1192006181