Molecule SMILES: c1c(oc(c1N)N)CO
Rotational constants A, B, C (GHz): 3.33622, 1.0617, 0.82366
Dipole moment mu (Debye): 2.3196
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1353.562
Zero-point vibrational energy (Hartree): 0.136581
Internal energy at 0 K (Hartree): -455.157067
Internal energy at 298.15 K (Hartree): -455.147919
Enthalpy at 298.15 K (Hartree): -455.146975
Free energy at 298.15 K (Hartree): -455.191005
Heat capacity at 298.15 K (cal/mol K): 33.913
Atomization energy at 0 K (kcal/mol): -1646.673349787
Atomization energy at 298.15 K (kcal/mol): -1656.041431648
Atomization enthalpy at 298.15 K (kcal/mol): -1665.524347656
Atomization free energy at 298.15 K (kcal/mol): -1531.213576314