Molecule SMILES: c1c(c(n[nH]1)C(=N)N)N
Rotational constants A, B, C (GHz): 2.68589, 1.57043, 1.0053
Dipole moment mu (Debye): 4.8258
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1118.4161
Zero-point vibrational energy (Hartree): 0.128381
Internal energy at 0 K (Hartree): -430.272467
Internal energy at 298.15 K (Hartree): -430.264396
Enthalpy at 298.15 K (Hartree): -430.263452
Free energy at 298.15 K (Hartree): -430.305029
Heat capacity at 298.15 K (cal/mol K): 31.188
Atomization energy at 0 K (kcal/mol): -1546.284459967
Atomization energy at 298.15 K (kcal/mol): -1555.439188768
Atomization enthalpy at 298.15 K (kcal/mol): -1564.329108771
Atomization free energy at 298.15 K (kcal/mol): -1436.234441583