Molecule SMILES: c1c(cn2c1OCC2)O
Rotational constants A, B, C (GHz): 4.82094, 1.22511, 0.99336
Dipole moment mu (Debye): 2.171
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.1719
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1134.2374
Zero-point vibrational energy (Hartree): 0.126296
Internal energy at 0 K (Hartree): -437.905065
Internal energy at 298.15 K (Hartree): -437.897502
Enthalpy at 298.15 K (Hartree): -437.896558
Free energy at 298.15 K (Hartree): -437.937037
Heat capacity at 298.15 K (cal/mol K): 28.855
Atomization energy at 0 K (kcal/mol): -1637.486618027
Atomization energy at 298.15 K (kcal/mol): -1646.961376418
Atomization enthalpy at 298.15 K (kcal/mol): -1655.851296421
Atomization free energy at 298.15 K (kcal/mol): -1527.786749665