Molecule SMILES: CCNc1c[nH]cc1N
Rotational constants A, B, C (GHz): 3.11923, 1.03078, 0.78516
Dipole moment mu (Debye): 1.1071
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.1658
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1470.6164
Zero-point vibrational energy (Hartree): 0.172099
Internal energy at 0 K (Hartree): -399.349942
Internal energy at 298.15 K (Hartree): -399.340062
Enthalpy at 298.15 K (Hartree): -399.339118
Free energy at 298.15 K (Hartree): -399.385019
Heat capacity at 298.15 K (cal/mol K): 36.284
Atomization energy at 0 K (kcal/mol): -1891.766442516
Atomization energy at 298.15 K (kcal/mol): -1903.34147353
Atomization enthalpy at 298.15 K (kcal/mol): -1914.603377553
Atomization free energy at 298.15 K (kcal/mol): -1757.168899561