Molecule SMILES: C1CC2OC2CC2OC12
Rotational constants A, B, C (GHz): 2.82058, 1.59501, 1.17607
Dipole moment mu (Debye): 2.334
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1057.6826
Zero-point vibrational energy (Hartree): 0.161277
Internal energy at 0 K (Hartree): -422.997333
Internal energy at 298.15 K (Hartree): -422.990003
Enthalpy at 298.15 K (Hartree): -422.989059
Free energy at 298.15 K (Hartree): -423.02905
Heat capacity at 298.15 K (cal/mol K): 29.456
Atomization energy at 0 K (kcal/mol): -1843.6471698691
Atomization energy at 298.15 K (kcal/mol): -1855.934423598
Atomization enthalpy at 298.15 K (kcal/mol): -1866.603331616
Atomization free energy at 298.15 K (kcal/mol): -1714.038950973