Molecule SMILES: CNc1nnn(n1)C
Rotational constants A, B, C (GHz): 7.14114, 1.32818, 1.14078
Dipole moment mu (Debye): 2.3499
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1032.8168
Zero-point vibrational energy (Hartree): 0.120298
Internal energy at 0 K (Hartree): -392.147985
Internal energy at 298.15 K (Hartree): -392.140063
Enthalpy at 298.15 K (Hartree): -392.139119
Free energy at 298.15 K (Hartree): -392.180619
Heat capacity at 298.15 K (cal/mol K): 27.193
Atomization energy at 0 K (kcal/mol): -1372.018935577
Atomization energy at 298.15 K (kcal/mol): -1380.377982966
Atomization enthalpy at 298.15 K (kcal/mol): -1388.675534473
Atomization free energy at 298.15 K (kcal/mol): -1271.141216246