Molecule SMILES: c1c2c(oc1N)OCC2
Rotational constants A, B, C (GHz): 4.72335, 1.23267, 0.99554
Dipole moment mu (Debye): 0.8599
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.1796
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1149.3198
Zero-point vibrational energy (Hartree): 0.12634
Internal energy at 0 K (Hartree): -437.897463
Internal energy at 298.15 K (Hartree): -437.889768
Enthalpy at 298.15 K (Hartree): -437.888824
Free energy at 298.15 K (Hartree): -437.930038
Heat capacity at 298.15 K (cal/mol K): 28.764
Atomization energy at 0 K (kcal/mol): -1632.7162946091
Atomization energy at 298.15 K (kcal/mol): -1642.108221812
Atomization enthalpy at 298.15 K (kcal/mol): -1650.998141815
Atomization free energy at 298.15 K (kcal/mol): -1523.394814174