Molecule SMILES: CCNc1nnon1
Rotational constants A, B, C (GHz): 7.76567, 1.12309, 0.99581
Dipole moment mu (Debye): 4.2144
Isotropic polarizability alpha (Bohr^3): 60.62
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1124.8235
Zero-point vibrational energy (Hartree): 0.107005
Internal energy at 0 K (Hartree): -411.986367
Internal energy at 298.15 K (Hartree): -411.978842
Enthalpy at 298.15 K (Hartree): -411.977898
Free energy at 298.15 K (Hartree): -412.019038
Heat capacity at 298.15 K (cal/mol K): 26.196
Atomization energy at 0 K (kcal/mol): -1282.87312451
Atomization energy at 298.15 K (kcal/mol): -1290.592740228
Atomization enthalpy at 298.15 K (kcal/mol): -1298.29729573
Atomization free energy at 298.15 K (kcal/mol): -1188.756187145