Molecule SMILES: c1nc(no1)C(=N)N
Rotational constants A, B, C (GHz): 5.23063, 1.6792, 1.27348
Dipole moment mu (Debye): 4.1585
Isotropic polarizability alpha (Bohr^3): 57.62
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 867.7654
Zero-point vibrational energy (Hartree): 0.085587
Internal energy at 0 K (Hartree): -410.840554
Internal energy at 298.15 K (Hartree): -410.833918
Enthalpy at 298.15 K (Hartree): -410.832974
Free energy at 298.15 K (Hartree): -410.87175
Heat capacity at 298.15 K (cal/mol K): 24.213
Atomization energy at 0 K (kcal/mol): -1191.716774607
Atomization energy at 298.15 K (kcal/mol): -1198.217140338
Atomization enthalpy at 298.15 K (kcal/mol): -1204.73570383
Atomization free energy at 298.15 K (kcal/mol): -1110.045223239