Molecule SMILES: c1c[nH]c2c1OCCO2
Rotational constants A, B, C (GHz): 3.50584, 1.66066, 1.16322
Dipole moment mu (Debye): 1.8255
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1002.9786
Zero-point vibrational energy (Hartree): 0.12736
Internal energy at 0 K (Hartree): -437.904494
Internal energy at 298.15 K (Hartree): -437.897506
Enthalpy at 298.15 K (Hartree): -437.896562
Free energy at 298.15 K (Hartree): -437.935676
Heat capacity at 298.15 K (cal/mol K): 27.838
Atomization energy at 0 K (kcal/mol): -1637.128310388
Atomization energy at 298.15 K (kcal/mol): -1646.963886454
Atomization enthalpy at 298.15 K (kcal/mol): -1655.853806457
Atomization free energy at 298.15 K (kcal/mol): -1526.932709916