Molecule SMILES: c1c(c(ncn1)N)N
Rotational constants A, B, C (GHz): 3.42654, 2.36001, 1.40352
Dipole moment mu (Debye): 3.7846
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 824.8888
Zero-point vibrational energy (Hartree): 0.111369
Internal energy at 0 K (Hartree): -374.964295
Internal energy at 298.15 K (Hartree): -374.95766
Enthalpy at 298.15 K (Hartree): -374.956716
Free energy at 298.15 K (Hartree): -374.994716
Heat capacity at 298.15 K (cal/mol K): 25.901
Atomization energy at 0 K (kcal/mol): -1405.698598625
Atomization energy at 298.15 K (kcal/mol): -1413.977324862
Atomization enthalpy at 298.15 K (kcal/mol): -1421.681880364
Atomization free energy at 298.15 K (kcal/mol): -1310.425789682