Molecule SMILES: CC1C2NC1C2(N)C#N
Rotational constants A, B, C (GHz): 3.59651, 1.27237, 1.06232
Dipole moment mu (Debye): 2.9165
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1148.842
Zero-point vibrational energy (Hartree): 0.148425
Internal energy at 0 K (Hartree): -398.064146
Internal energy at 298.15 K (Hartree): -398.055674
Enthalpy at 298.15 K (Hartree): -398.054729
Free energy at 298.15 K (Hartree): -398.096766
Heat capacity at 298.15 K (cal/mol K): 32.612
Atomization energy at 0 K (kcal/mol): -1712.769500266
Atomization energy at 298.15 K (kcal/mol): -1723.4509584641
Atomization enthalpy at 298.15 K (kcal/mol): -1733.526242968
Atomization free energy at 298.15 K (kcal/mol): -1590.00112947