Molecule SMILES: CCNCc1nnon1
Rotational constants A, B, C (GHz): 5.39935, 0.70472, 0.68198
Dipole moment mu (Debye): 3.3206
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1663.6008
Zero-point vibrational energy (Hartree): 0.135307
Internal energy at 0 K (Hartree): -451.260685
Internal energy at 298.15 K (Hartree): -451.251865
Enthalpy at 298.15 K (Hartree): -451.250921
Free energy at 298.15 K (Hartree): -451.295887
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1550.81946751
Atomization energy at 298.15 K (kcal/mol): -1560.392744814
Atomization enthalpy at 298.15 K (kcal/mol): -1569.875660822
Atomization free energy at 298.15 K (kcal/mol): -1435.792675247