Molecule SMILES: C1OC11CC2C3OC2C13
Rotational constants A, B, C (GHz): 4.18748, 1.39002, 1.2835
Dipole moment mu (Debye): 2.1034
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 995.2214
Zero-point vibrational energy (Hartree): 0.136854
Internal energy at 0 K (Hartree): -421.74079
Internal energy at 298.15 K (Hartree): -421.734275
Enthalpy at 298.15 K (Hartree): -421.733331
Free energy at 298.15 K (Hartree): -421.771642
Heat capacity at 298.15 K (cal/mol K): 26.879
Atomization energy at 0 K (kcal/mol): -1683.0067483961
Atomization energy at 298.15 K (kcal/mol): -1694.0283164721
Atomization enthalpy at 298.15 K (kcal/mol): -1703.51123248
Atomization free energy at 298.15 K (kcal/mol): -1566.226695987