Molecule SMILES: Cn1c(c(cn1)N)N
Rotational constants A, B, C (GHz): 3.45952, 2.0283, 1.30126
Dipole moment mu (Debye): 2.178
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 916.5246
Zero-point vibrational energy (Hartree): 0.132743
Internal energy at 0 K (Hartree): -376.111632
Internal energy at 298.15 K (Hartree): -376.103418
Enthalpy at 298.15 K (Hartree): -376.102474
Free energy at 298.15 K (Hartree): -376.143998
Heat capacity at 298.15 K (cal/mol K): 29.775
Atomization energy at 0 K (kcal/mol): -1497.811272244
Atomization energy at 298.15 K (kcal/mol): -1506.876267258
Atomization enthalpy at 298.15 K (kcal/mol): -1515.76681477
Atomization free energy at 298.15 K (kcal/mol): -1390.388006534