Molecule SMILES: COC1OC2C3OC2C13
Rotational constants A, B, C (GHz): 4.7662, 1.22187, 1.1421
Dipole moment mu (Debye): 1.7903
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1088.5006
Zero-point vibrational energy (Hartree): 0.135898
Internal energy at 0 K (Hartree): -458.882608
Internal energy at 298.15 K (Hartree): -458.875337
Enthalpy at 298.15 K (Hartree): -458.874393
Free energy at 298.15 K (Hartree): -458.914596
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1635.3229669951
Atomization energy at 298.15 K (kcal/mol): -1645.869510758
Atomization enthalpy at 298.15 K (kcal/mol): -1655.352426766
Atomization free energy at 298.15 K (kcal/mol): -1518.999741138