Molecule SMILES: OC1C2OCCCOC12
Rotational constants A, B, C (GHz): 2.64931, 1.57167, 1.2595
Dipole moment mu (Debye): 3.3951
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1055.7866
Zero-point vibrational energy (Hartree): 0.160199
Internal energy at 0 K (Hartree): -460.125161
Internal energy at 298.15 K (Hartree): -460.117186
Enthalpy at 298.15 K (Hartree): -460.116242
Free energy at 298.15 K (Hartree): -460.15744
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1787.1845375581
Atomization energy at 298.15 K (kcal/mol): -1799.066420473
Atomization enthalpy at 298.15 K (kcal/mol): -1809.735328491
Atomization free energy at 298.15 K (kcal/mol): -1657.672955048