Molecule SMILES: OCC12OC1CCC2O
Rotational constants A, B, C (GHz): 2.63963, 1.5298, 1.14081
Dipole moment mu (Debye): 3.131
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1101.8008
Zero-point vibrational energy (Hartree): 0.159864
Internal energy at 0 K (Hartree): -460.153173
Internal energy at 298.15 K (Hartree): -460.144748
Enthalpy at 298.15 K (Hartree): -460.143804
Free energy at 298.15 K (Hartree): -460.186091
Heat capacity at 298.15 K (cal/mol K): 32.556
Atomization energy at 0 K (kcal/mol): -1804.7623196661
Atomization energy at 298.15 K (kcal/mol): -1816.361823531
Atomization enthalpy at 298.15 K (kcal/mol): -1827.030731549
Atomization free energy at 298.15 K (kcal/mol): -1675.651715407