Molecule SMILES: C1CC11OC2C3OC2C13
Rotational constants A, B, C (GHz): 4.35246, 1.40276, 1.32678
Dipole moment mu (Debye): 1.4979
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 985.6129
Zero-point vibrational energy (Hartree): 0.136334
Internal energy at 0 K (Hartree): -421.73603
Internal energy at 298.15 K (Hartree): -421.72949
Enthalpy at 298.15 K (Hartree): -421.728545
Free energy at 298.15 K (Hartree): -421.7668
Heat capacity at 298.15 K (cal/mol K): 27.294
Atomization energy at 0 K (kcal/mol): -1680.0198055561
Atomization energy at 298.15 K (kcal/mol): -1691.025685907
Atomization enthalpy at 298.15 K (kcal/mol): -1700.507974406
Atomization free energy at 298.15 K (kcal/mol): -1563.188297409