Molecule SMILES: OCC1C2OC2C2OC12
Rotational constants A, B, C (GHz): 3.01568, 1.51052, 1.21033
Dipole moment mu (Debye): 2.7424
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1028.4762
Zero-point vibrational energy (Hartree): 0.136218
Internal energy at 0 K (Hartree): -458.91219
Internal energy at 298.15 K (Hartree): -458.904585
Enthalpy at 298.15 K (Hartree): -458.903641
Free energy at 298.15 K (Hartree): -458.944581
Heat capacity at 298.15 K (cal/mol K): 29.17
Atomization energy at 0 K (kcal/mol): -1653.8859382331
Atomization energy at 298.15 K (kcal/mol): -1664.22289399
Atomization enthalpy at 298.15 K (kcal/mol): -1673.705809998
Atomization free energy at 298.15 K (kcal/mol): -1537.815598503