Molecule SMILES: c1c(c(n(n1)C=O)N)N
Rotational constants A, B, C (GHz): 3.4542, 1.2861, 0.94376
Dipole moment mu (Debye): 5.4547
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1164.5093
Zero-point vibrational energy (Hartree): 0.114355
Internal energy at 0 K (Hartree): -450.147292
Internal energy at 298.15 K (Hartree): -450.138944
Enthalpy at 298.15 K (Hartree): -450.137999
Free energy at 298.15 K (Hartree): -450.180193
Heat capacity at 298.15 K (cal/mol K): 30.541
Atomization energy at 0 K (kcal/mol): -1480.006959387
Atomization energy at 298.15 K (kcal/mol): -1488.099315451
Atomization enthalpy at 298.15 K (kcal/mol): -1496.39561194
Atomization free energy at 298.15 K (kcal/mol): -1376.907230687