Molecule SMILES: Cn1c(nnc1N)N
Rotational constants A, B, C (GHz): 3.52507, 2.11735, 1.34412
Dipole moment mu (Debye): 5.1772
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 874.8586
Zero-point vibrational energy (Hartree): 0.121142
Internal energy at 0 K (Hartree): -392.178125
Internal energy at 298.15 K (Hartree): -392.170211
Enthalpy at 298.15 K (Hartree): -392.169267
Free energy at 298.15 K (Hartree): -392.210016
Heat capacity at 298.15 K (cal/mol K): 28.777
Atomization energy at 0 K (kcal/mol): -1390.932056837
Atomization energy at 298.15 K (kcal/mol): -1399.296124298
Atomization enthalpy at 298.15 K (kcal/mol): -1407.593675805
Atomization free energy at 298.15 K (kcal/mol): -1289.588098319