Molecule SMILES: CC1N2C=NCC12C#N
Rotational constants A, B, C (GHz): 2.73135, 1.53927, 1.25661
Dipole moment mu (Debye): 3.975
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1025.2253
Zero-point vibrational energy (Hartree): 0.12535
Internal energy at 0 K (Hartree): -396.924938
Internal energy at 298.15 K (Hartree): -396.917165
Enthalpy at 298.15 K (Hartree): -396.916221
Free energy at 298.15 K (Hartree): -396.957081
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1625.757847308
Atomization energy at 298.15 K (kcal/mol): -1635.1008288091
Atomization enthalpy at 298.15 K (kcal/mol): -1643.990748812
Atomization free energy at 298.15 K (kcal/mol): -1516.061116491