Molecule SMILES: c1[nH]c2c(n1)C(=NC2)N
Rotational constants A, B, C (GHz): 3.33063, 1.66881, 1.12021
Dipole moment mu (Debye): 3.0935
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1011.2532
Zero-point vibrational energy (Hartree): 0.117287
Internal energy at 0 K (Hartree): -413.035093
Internal energy at 298.15 K (Hartree): -413.028216
Enthalpy at 298.15 K (Hartree): -413.027272
Free energy at 298.15 K (Hartree): -413.066095
Heat capacity at 298.15 K (cal/mol K): 27.297
Atomization energy at 0 K (kcal/mol): -1546.276929859
Atomization energy at 298.15 K (kcal/mol): -1555.292979171
Atomization enthalpy at 298.15 K (kcal/mol): -1563.589903169
Atomization free energy at 298.15 K (kcal/mol): -1442.24158524