Molecule SMILES: CC(N)=[NH+]C1=CC=N[N-]1
Rotational constants A, B, C (GHz): 4.94686, 1.05052, 0.87121
Dipole moment mu (Debye): 8.9362
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1295.2079
Zero-point vibrational energy (Hartree): 0.135865
Internal energy at 0 K (Hartree): -414.201678
Internal energy at 298.15 K (Hartree): -414.193374
Enthalpy at 298.15 K (Hartree): -414.192429
Free energy at 298.15 K (Hartree): -414.235069
Heat capacity at 298.15 K (cal/mol K): 30.836
Atomization energy at 0 K (kcal/mol): -1650.46789671
Atomization energy at 298.15 K (kcal/mol): -1660.3655961671
Atomization enthalpy at 298.15 K (kcal/mol): -1669.847884666
Atomization free energy at 298.15 K (kcal/mol): -1534.56070932