Molecule SMILES: Cc1c(ncn1C)C#N
Rotational constants A, B, C (GHz): 3.31669, 1.31058, 0.95059
Dipole moment mu (Debye): 7.9138
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1185.7026
Zero-point vibrational energy (Hartree): 0.125378
Internal energy at 0 K (Hartree): -396.994939
Internal energy at 298.15 K (Hartree): -396.986272
Enthalpy at 298.15 K (Hartree): -396.985328
Free energy at 298.15 K (Hartree): -397.02852
Heat capacity at 298.15 K (cal/mol K): 30.601
Atomization energy at 0 K (kcal/mol): -1669.684104817
Atomization energy at 298.15 K (kcal/mol): -1678.466093272
Atomization enthalpy at 298.15 K (kcal/mol): -1687.356013275
Atomization free energy at 298.15 K (kcal/mol): -1560.889731942