Molecule SMILES: N=C1CN=C2CN=CN12
Rotational constants A, B, C (GHz): 3.25769, 1.72831, 1.14522
Dipole moment mu (Debye): 1.3796
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 998.3414
Zero-point vibrational energy (Hartree): 0.116138
Internal energy at 0 K (Hartree): -413.022316
Internal energy at 298.15 K (Hartree): -413.01555
Enthalpy at 298.15 K (Hartree): -413.014606
Free energy at 298.15 K (Hartree): -413.053651
Heat capacity at 298.15 K (cal/mol K): 25.89
Atomization energy at 0 K (kcal/mol): -1538.259247366
Atomization energy at 298.15 K (kcal/mol): -1547.344950177
Atomization enthalpy at 298.15 K (kcal/mol): -1555.641874175
Atomization free energy at 298.15 K (kcal/mol): -1434.432863244