Molecule SMILES: CN1C=NC2CC12C#N
Rotational constants A, B, C (GHz): 2.54061, 1.7268, 1.22416
Dipole moment mu (Debye): 3.4224
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1017.4138
Zero-point vibrational energy (Hartree): 0.125353
Internal energy at 0 K (Hartree): -396.933271
Internal energy at 298.15 K (Hartree): -396.925218
Enthalpy at 298.15 K (Hartree): -396.924274
Free energy at 298.15 K (Hartree): -396.966178
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1630.986879805
Atomization energy at 298.15 K (kcal/mol): -1640.154158786
Atomization enthalpy at 298.15 K (kcal/mol): -1649.044078789
Atomization free energy at 298.15 K (kcal/mol): -1521.769565864