Molecule SMILES: CN1C=NC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.84622, 1.19463, 1.10759
Dipole moment mu (Debye): 6.7033
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1124.7666
Zero-point vibrational energy (Hartree): 0.125141
Internal energy at 0 K (Hartree): -396.932901
Internal energy at 298.15 K (Hartree): -396.924804
Enthalpy at 298.15 K (Hartree): -396.92386
Free energy at 298.15 K (Hartree): -396.96614
Heat capacity at 298.15 K (cal/mol K): 29.635
Atomization energy at 0 K (kcal/mol): -1630.754701475
Atomization energy at 298.15 K (kcal/mol): -1639.89437006
Atomization enthalpy at 298.15 K (kcal/mol): -1648.784290063
Atomization free energy at 298.15 K (kcal/mol): -1521.745720522