Molecule SMILES: OC1C2C3CCOC2C13
Rotational constants A, B, C (GHz): 3.93606, 1.36333, 1.1834
Dipole moment mu (Debye): 1.9382
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1063.6033
Zero-point vibrational energy (Hartree): 0.161652
Internal energy at 0 K (Hartree): -422.974834
Internal energy at 298.15 K (Hartree): -422.967669
Enthalpy at 298.15 K (Hartree): -422.966725
Free energy at 298.15 K (Hartree): -423.006046
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1829.5288448781
Atomization energy at 298.15 K (kcal/mol): -1841.919637592
Atomization enthalpy at 298.15 K (kcal/mol): -1852.58854561
Atomization free energy at 298.15 K (kcal/mol): -1699.6037339371