Molecule SMILES: CNc1cnn[nH]1
Rotational constants A, B, C (GHz): 7.88933, 1.994, 1.61143
Dipole moment mu (Debye): 5.6746
Isotropic polarizability alpha (Bohr^3): 56.06
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 730.9188
Zero-point vibrational energy (Hartree): 0.103946
Internal energy at 0 K (Hartree): -336.802871
Internal energy at 298.15 K (Hartree): -336.796432
Enthalpy at 298.15 K (Hartree): -336.795488
Free energy at 298.15 K (Hartree): -336.833246
Heat capacity at 298.15 K (cal/mol K): 23.012
Atomization energy at 0 K (kcal/mol): -1208.251636757
Atomization energy at 298.15 K (kcal/mol): -1215.764174505
Atomization enthalpy at 298.15 K (kcal/mol): -1222.876361511
Atomization free energy at 298.15 K (kcal/mol): -1122.077080805