Molecule SMILES: c1cnc(nc1)N=CN
Rotational constants A, B, C (GHz): 5.46687, 0.99953, 0.84627
Dipole moment mu (Debye): 2.886
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1296.7664
Zero-point vibrational energy (Hartree): 0.115034
Internal energy at 0 K (Hartree): -413.054655
Internal energy at 298.15 K (Hartree): -413.046664
Enthalpy at 298.15 K (Hartree): -413.04572
Free energy at 298.15 K (Hartree): -413.088125
Heat capacity at 298.15 K (cal/mol K): 28.519
Atomization energy at 0 K (kcal/mol): -1558.552260917
Atomization energy at 298.15 K (kcal/mol): -1566.869265203
Atomization enthalpy at 298.15 K (kcal/mol): -1575.166189201
Atomization free energy at 298.15 K (kcal/mol): -1456.06560851