Molecule SMILES: c1cn2c(c1N)OCC2
Rotational constants A, B, C (GHz): 3.09588, 1.63888, 1.09431
Dipole moment mu (Debye): 2.8615
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.1637
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1071.514
Zero-point vibrational energy (Hartree): 0.138966
Internal energy at 0 K (Hartree): -418.022536
Internal energy at 298.15 K (Hartree): -418.014733
Enthalpy at 298.15 K (Hartree): -418.013789
Free energy at 298.15 K (Hartree): -418.05489
Heat capacity at 298.15 K (cal/mol K): 29.609
Atomization energy at 0 K (kcal/mol): -1698.929789271
Atomization energy at 298.15 K (kcal/mol): -1709.142498246
Atomization enthalpy at 298.15 K (kcal/mol): -1718.625414254
Atomization free energy at 298.15 K (kcal/mol): -1582.732065214