Molecule SMILES: C1CNc2c1n[nH]c2N
Rotational constants A, B, C (GHz): 3.15237, 1.56343, 1.07097
Dipole moment mu (Debye): 2.223
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1088.26
Zero-point vibrational energy (Hartree): 0.140405
Internal energy at 0 K (Hartree): -414.191134
Internal energy at 298.15 K (Hartree): -414.183348
Enthalpy at 298.15 K (Hartree): -414.182404
Free energy at 298.15 K (Hartree): -414.223197
Heat capacity at 298.15 K (cal/mol K): 29.915
Atomization energy at 0 K (kcal/mol): -1643.851441814
Atomization energy at 298.15 K (kcal/mol): -1654.0741909331
Atomization enthalpy at 298.15 K (kcal/mol): -1663.557106941
Atomization free energy at 298.15 K (kcal/mol): -1527.110922472