Molecule SMILES: C1C2COC3COC2C13
Rotational constants A, B, C (GHz): 2.60578, 2.10636, 1.83453
Dipole moment mu (Debye): 1.2065
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 862.3263
Zero-point vibrational energy (Hartree): 0.163618
Internal energy at 0 K (Hartree): -423.020066
Internal energy at 298.15 K (Hartree): -423.013812
Enthalpy at 298.15 K (Hartree): -423.012868
Free energy at 298.15 K (Hartree): -423.050332
Heat capacity at 298.15 K (cal/mol K): 26.769
Atomization energy at 0 K (kcal/mol): -1857.9123319661
Atomization energy at 298.15 K (kcal/mol): -1870.874785379
Atomization enthalpy at 298.15 K (kcal/mol): -1881.5436933971
Atomization free energy at 298.15 K (kcal/mol): -1727.3935975111