Molecule SMILES: c1c(nn2c1OCC2)N
Rotational constants A, B, C (GHz): 4.8504, 1.27167, 1.02602
Dipole moment mu (Debye): 1.8584
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.1921
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1115.7012
Zero-point vibrational energy (Hartree): 0.127968
Internal energy at 0 K (Hartree): -434.078622
Internal energy at 298.15 K (Hartree): -434.071287
Enthalpy at 298.15 K (Hartree): -434.070343
Free energy at 298.15 K (Hartree): -434.110401
Heat capacity at 298.15 K (cal/mol K): 28.107
Atomization energy at 0 K (kcal/mol): -1585.520087701
Atomization energy at 298.15 K (kcal/mol): -1595.137290635
Atomization enthalpy at 298.15 K (kcal/mol): -1604.027210638
Atomization free energy at 298.15 K (kcal/mol): -1475.338919936