Molecule SMILES: OCC12CCC(OC1)O2
Rotational constants A, B, C (GHz): 3.0353, 1.48151, 1.30512
Dipole moment mu (Debye): 2.1092
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1034.1438
Zero-point vibrational energy (Hartree): 0.161578
Internal energy at 0 K (Hartree): -460.170924
Internal energy at 298.15 K (Hartree): -460.163336
Enthalpy at 298.15 K (Hartree): -460.162392
Free energy at 298.15 K (Hartree): -460.202882
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1815.9012319251
Atomization energy at 298.15 K (kcal/mol): -1828.0259608231
Atomization enthalpy at 298.15 K (kcal/mol): -1838.6948688411
Atomization free energy at 298.15 K (kcal/mol): -1686.188219026