Molecule SMILES: c1c(cn2c1OCC2)N
Rotational constants A, B, C (GHz): 4.7895, 1.22506, 0.99372
Dipole moment mu (Debye): 2.5017
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.1636
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1159.9274
Zero-point vibrational energy (Hartree): 0.138935
Internal energy at 0 K (Hartree): -418.027072
Internal energy at 298.15 K (Hartree): -418.019369
Enthalpy at 298.15 K (Hartree): -418.018425
Free energy at 298.15 K (Hartree): -418.059103
Heat capacity at 298.15 K (cal/mol K): 29.762
Atomization energy at 0 K (kcal/mol): -1701.776170095
Atomization energy at 298.15 K (kcal/mol): -1712.05162997
Atomization enthalpy at 298.15 K (kcal/mol): -1721.534545978
Atomization free energy at 298.15 K (kcal/mol): -1585.375760631