Molecule SMILES: c1c2c(c[nH]1)OCCO2
Rotational constants A, B, C (GHz): 3.54013, 1.62673, 1.14982
Dipole moment mu (Debye): 0.7392
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.1889
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1010.6016
Zero-point vibrational energy (Hartree): 0.127392
Internal energy at 0 K (Hartree): -437.904362
Internal energy at 298.15 K (Hartree): -437.897353
Enthalpy at 298.15 K (Hartree): -437.896409
Free energy at 298.15 K (Hartree): -437.935574
Heat capacity at 298.15 K (cal/mol K): 27.898
Atomization energy at 0 K (kcal/mol): -1637.0454792
Atomization energy at 298.15 K (kcal/mol): -1646.8678775771
Atomization enthalpy at 298.15 K (kcal/mol): -1655.75779758
Atomization free energy at 298.15 K (kcal/mol): -1526.8687039981