Molecule SMILES: OCC1COCCO1
Rotational constants A, B, C (GHz): 4.297, 1.43647, 1.14693
Dipole moment mu (Debye): 1.7038
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1032.6151
Zero-point vibrational energy (Hartree): 0.155299
Internal energy at 0 K (Hartree): -422.066434
Internal energy at 298.15 K (Hartree): -422.058859
Enthalpy at 298.15 K (Hartree): -422.057915
Free energy at 298.15 K (Hartree): -422.098307
Heat capacity at 298.15 K (cal/mol K): 28.707
Atomization energy at 0 K (kcal/mol): -1654.1808674631
Atomization energy at 298.15 K (kcal/mol): -1665.424573725
Atomization enthalpy at 298.15 K (kcal/mol): -1675.501113247
Atomization free energy at 298.15 K (kcal/mol): -1533.541634704