Molecule SMILES: CC12CN1C(=NC2)C#C
Rotational constants A, B, C (GHz): 3.914, 1.20173, 1.0532
Dipole moment mu (Debye): 1.8929
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1166.2682
Zero-point vibrational energy (Hartree): 0.135455
Internal energy at 0 K (Hartree): -380.825918
Internal energy at 298.15 K (Hartree): -380.817754
Enthalpy at 298.15 K (Hartree): -380.816809
Free energy at 298.15 K (Hartree): -380.858344
Heat capacity at 298.15 K (cal/mol K): 31.446
Atomization energy at 0 K (kcal/mol): -1712.226077472
Atomization energy at 298.15 K (kcal/mol): -1722.212883207
Atomization enthalpy at 298.15 K (kcal/mol): -1731.695171706
Atomization free energy at 298.15 K (kcal/mol): -1596.329557735