Molecule SMILES: c1c(n2c(n1)OCC2)N
Rotational constants A, B, C (GHz): 3.2144, 1.65771, 1.11741
Dipole moment mu (Debye): 4.6187
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1035.5037
Zero-point vibrational energy (Hartree): 0.127899
Internal energy at 0 K (Hartree): -434.090476
Internal energy at 298.15 K (Hartree): -434.082868
Enthalpy at 298.15 K (Hartree): -434.081924
Free energy at 298.15 K (Hartree): -434.122884
Heat capacity at 298.15 K (cal/mol K): 28.003
Atomization energy at 0 K (kcal/mol): -1592.958579387
Atomization energy at 298.15 K (kcal/mol): -1602.404472364
Atomization enthalpy at 298.15 K (kcal/mol): -1611.294392367
Atomization free energy at 298.15 K (kcal/mol): -1483.172114783