Molecule SMILES: CNc1c[nH]nn1
Rotational constants A, B, C (GHz): 7.86683, 2.00312, 1.62499
Dipole moment mu (Debye): 4.0423
Isotropic polarizability alpha (Bohr^3): 56.14
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 729.4535
Zero-point vibrational energy (Hartree): 0.10403
Internal energy at 0 K (Hartree): -336.805704
Internal energy at 298.15 K (Hartree): -336.799304
Enthalpy at 298.15 K (Hartree): -336.79836
Free energy at 298.15 K (Hartree): -336.836067
Heat capacity at 298.15 K (cal/mol K): 22.928
Atomization energy at 0 K (kcal/mol): -1210.029369754
Atomization energy at 298.15 K (kcal/mol): -1217.566380353
Atomization enthalpy at 298.15 K (kcal/mol): -1224.678567359
Atomization free energy at 298.15 K (kcal/mol): -1123.847283694