Molecule SMILES: c1cnc(nc1)C(=N)N
Rotational constants A, B, C (GHz): 3.90803, 1.33068, 0.9938
Dipole moment mu (Debye): 4.5821
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1121.5062
Zero-point vibrational energy (Hartree): 0.11629
Internal energy at 0 K (Hartree): -413.05421
Internal energy at 298.15 K (Hartree): -413.046857
Enthalpy at 298.15 K (Hartree): -413.045913
Free energy at 298.15 K (Hartree): -413.086192
Heat capacity at 298.15 K (cal/mol K): 28.099
Atomization energy at 0 K (kcal/mol): -1558.273019412
Atomization energy at 298.15 K (kcal/mol): -1566.99037444
Atomization enthalpy at 298.15 K (kcal/mol): -1575.287298438
Atomization free energy at 298.15 K (kcal/mol): -1454.852633613