Molecule SMILES: COC1C2C3OC2C13
Rotational constants A, B, C (GHz): 6.56177, 1.4079, 1.39792
Dipole moment mu (Debye): 2.2963
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 920.1917
Zero-point vibrational energy (Hartree): 0.129804
Internal energy at 0 K (Hartree): -383.625297
Internal energy at 298.15 K (Hartree): -383.618523
Enthalpy at 298.15 K (Hartree): -383.617579
Free energy at 298.15 K (Hartree): -383.656461
Heat capacity at 298.15 K (cal/mol K): 25.657
Atomization energy at 0 K (kcal/mol): -1514.381902407
Atomization energy at 298.15 K (kcal/mol): -1524.3517653991
Atomization enthalpy at 298.15 K (kcal/mol): -1533.242312911
Atomization free energy at 298.15 K (kcal/mol): -1406.924751211