Molecule SMILES: c1(c(onn1)N)N
Rotational constants A, B, C (GHz): 3.81922, 3.52241, 1.85259
Dipole moment mu (Debye): 4.2276
Isotropic polarizability alpha (Bohr^3): 50.27
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 624.3
Zero-point vibrational energy (Hartree): 0.078765
Internal energy at 0 K (Hartree): -372.729173
Internal energy at 298.15 K (Hartree): -372.722648
Enthalpy at 298.15 K (Hartree): -372.721704
Free energy at 298.15 K (Hartree): -372.759157
Heat capacity at 298.15 K (cal/mol K): 23.796
Atomization energy at 0 K (kcal/mol): -1025.672245626
Atomization energy at 298.15 K (kcal/mol): -1031.353084603
Atomization enthalpy at 298.15 K (kcal/mol): -1037.279279599
Atomization free energy at 298.15 K (kcal/mol): -952.367271755