Molecule SMILES: c1(c([nH]nc1N)N)N
Rotational constants A, B, C (GHz): 3.35279, 2.03548, 1.28084
Dipole moment mu (Debye): 2.5887
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 903.2074
Zero-point vibrational energy (Hartree): 0.12175
Internal energy at 0 K (Hartree): -392.168554
Internal energy at 298.15 K (Hartree): -392.160408
Enthalpy at 298.15 K (Hartree): -392.159464
Free energy at 298.15 K (Hartree): -392.200341
Heat capacity at 298.15 K (cal/mol K): 30.523
Atomization energy at 0 K (kcal/mol): -1384.926168198
Atomization energy at 298.15 K (kcal/mol): -1393.144653571
Atomization enthalpy at 298.15 K (kcal/mol): -1401.442205078
Atomization free energy at 298.15 K (kcal/mol): -1283.516948744