Molecule SMILES: CN1CC1C1=NC=NN1
Rotational constants A, B, C (GHz): 3.95703, 1.1444, 1.06947
Dipole moment mu (Debye): 1.6294
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1160.0247
Zero-point vibrational energy (Hartree): 0.138711
Internal energy at 0 K (Hartree): -414.180866
Internal energy at 298.15 K (Hartree): -414.173087
Enthalpy at 298.15 K (Hartree): -414.172142
Free energy at 298.15 K (Hartree): -414.213674
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1637.408179402
Atomization energy at 298.15 K (kcal/mol): -1647.635321084
Atomization enthalpy at 298.15 K (kcal/mol): -1657.117609583
Atomization free energy at 298.15 K (kcal/mol): -1521.1351542651