Molecule SMILES: CC1C2NC(C#N)C12N
Rotational constants A, B, C (GHz): 2.13584, 1.50506, 1.34405
Dipole moment mu (Debye): 5.8312
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1077.7806
Zero-point vibrational energy (Hartree): 0.147918
Internal energy at 0 K (Hartree): -398.084546
Internal energy at 298.15 K (Hartree): -398.075598
Enthalpy at 298.15 K (Hartree): -398.074654
Free energy at 298.15 K (Hartree): -398.11787
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -1725.570683866
Atomization energy at 298.15 K (kcal/mol): -1735.9534477801
Atomization enthalpy at 298.15 K (kcal/mol): -1746.029359793
Atomization free energy at 298.15 K (kcal/mol): -1603.244079406