Molecule SMILES: C1OC2C1C1C3OC2C13
Rotational constants A, B, C (GHz): 3.38718, 1.89327, 1.71173
Dipole moment mu (Debye): 3.1041
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 841.7196
Zero-point vibrational energy (Hartree): 0.138735
Internal energy at 0 K (Hartree): -421.758135
Internal energy at 298.15 K (Hartree): -421.752187
Enthalpy at 298.15 K (Hartree): -421.751242
Free energy at 298.15 K (Hartree): -421.788222
Heat capacity at 298.15 K (cal/mol K): 25.241
Atomization energy at 0 K (kcal/mol): -1693.8908920011
Atomization energy at 298.15 K (kcal/mol): -1705.26825768
Atomization enthalpy at 298.15 K (kcal/mol): -1714.750546179
Atomization free energy at 298.15 K (kcal/mol): -1576.6307952071