Molecule SMILES: N=C1NCC2=C1N=CN2
Rotational constants A, B, C (GHz): 3.30007, 1.68644, 1.12574
Dipole moment mu (Debye): 6.8217
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1007.9809
Zero-point vibrational energy (Hartree): 0.117323
Internal energy at 0 K (Hartree): -413.027003
Internal energy at 298.15 K (Hartree): -413.020225
Enthalpy at 298.15 K (Hartree): -413.019281
Free energy at 298.15 K (Hartree): -413.058036
Heat capacity at 298.15 K (cal/mol K): 26.661
Atomization energy at 0 K (kcal/mol): -1541.200382049
Atomization energy at 298.15 K (kcal/mol): -1550.278554752
Atomization enthalpy at 298.15 K (kcal/mol): -1558.57547875
Atomization free energy at 298.15 K (kcal/mol): -1437.184490209