Molecule SMILES: CCC1OC2C3OC2C13
Rotational constants A, B, C (GHz): 4.69253, 1.14016, 1.07
Dipole moment mu (Debye): 1.6042
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1178.5969
Zero-point vibrational energy (Hartree): 0.159508
Internal energy at 0 K (Hartree): -422.961166
Internal energy at 298.15 K (Hartree): -422.953611
Enthalpy at 298.15 K (Hartree): -422.952666
Free energy at 298.15 K (Hartree): -422.993357
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1820.9520518661
Atomization energy at 298.15 K (kcal/mol): -1833.0981160701
Atomization enthalpy at 298.15 K (kcal/mol): -1843.766396579
Atomization free energy at 298.15 K (kcal/mol): -1691.641272236