Molecule SMILES: c1nc2[nH]c(nn2n1)N
Rotational constants A, B, C (GHz): 5.56024, 1.3875, 1.11287
Dipole moment mu (Debye): 5.7058
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 993.0271
Zero-point vibrational energy (Hartree): 0.093875
Internal energy at 0 K (Hartree): -445.117892
Internal energy at 298.15 K (Hartree): -445.111306
Enthalpy at 298.15 K (Hartree): -445.110362
Free energy at 298.15 K (Hartree): -445.148677
Heat capacity at 298.15 K (cal/mol K): 25.313
Atomization energy at 0 K (kcal/mol): -1301.025704862
Atomization energy at 298.15 K (kcal/mol): -1308.445998787
Atomization enthalpy at 298.15 K (kcal/mol): -1315.556930775
Atomization free energy at 298.15 K (kcal/mol): -1209.608938724