Molecule SMILES: Cc1[nH]c2nncn2n1
Rotational constants A, B, C (GHz): 5.53546, 1.33654, 1.08389
Dipole moment mu (Debye): 6.1553
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1043.1183
Zero-point vibrational energy (Hartree): 0.103847
Internal energy at 0 K (Hartree): -429.057325
Internal energy at 298.15 K (Hartree): -429.050396
Enthalpy at 298.15 K (Hartree): -429.049452
Free energy at 298.15 K (Hartree): -429.088666
Heat capacity at 298.15 K (cal/mol K): 26.083
Atomization energy at 0 K (kcal/mol): -1411.623538603
Atomization energy at 298.15 K (kcal/mol): -1419.717777194
Atomization enthalpy at 298.15 K (kcal/mol): -1427.421705187
Atomization free energy at 298.15 K (kcal/mol): -1314.178293502