Molecule SMILES: CNc1c(cnn1C)N
Rotational constants A, B, C (GHz): 1.93073, 1.87367, 1.02154
Dipole moment mu (Debye): 2.907
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.1826
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1188.2025
Zero-point vibrational energy (Hartree): 0.160544
Internal energy at 0 K (Hartree): -415.38901
Internal energy at 298.15 K (Hartree): -415.379269
Enthalpy at 298.15 K (Hartree): -415.378325
Free energy at 298.15 K (Hartree): -415.424066
Heat capacity at 298.15 K (cal/mol K): 34.69
Atomization energy at 0 K (kcal/mol): -1767.677792784
Atomization energy at 298.15 K (kcal/mol): -1778.4508672961
Atomization enthalpy at 298.15 K (kcal/mol): -1789.119775314
Atomization free energy at 298.15 K (kcal/mol): -1639.444446107