Molecule SMILES: Cc1[nH]c2ncnn2n1
Rotational constants A, B, C (GHz): 5.48594, 1.36747, 1.10217
Dipole moment mu (Debye): 5.3017
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1032.134
Zero-point vibrational energy (Hartree): 0.104588
Internal energy at 0 K (Hartree): -429.069327
Internal energy at 298.15 K (Hartree): -429.062505
Enthalpy at 298.15 K (Hartree): -429.06156
Free energy at 298.15 K (Hartree): -429.100596
Heat capacity at 298.15 K (cal/mol K): 25.573
Atomization energy at 0 K (kcal/mol): -1419.154901621
Atomization energy at 298.15 K (kcal/mol): -1427.316283675
Atomization enthalpy at 298.15 K (kcal/mol): -1435.019584159
Atomization free energy at 298.15 K (kcal/mol): -1321.664475872