Molecule SMILES: Cc1c(cncn1)C#N
Rotational constants A, B, C (GHz): 2.95865, 1.55421, 1.02538
Dipole moment mu (Debye): 1.9265
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1075.8713
Zero-point vibrational energy (Hartree): 0.102644
Internal energy at 0 K (Hartree): -395.805832
Internal energy at 298.15 K (Hartree): -395.798106
Enthalpy at 298.15 K (Hartree): -395.797162
Free energy at 298.15 K (Hartree): -395.838993
Heat capacity at 298.15 K (cal/mol K): 27.342
Atomization energy at 0 K (kcal/mol): -1551.360380268
Atomization energy at 298.15 K (kcal/mol): -1558.9557492041
Atomization enthalpy at 298.15 K (kcal/mol): -1566.659677197
Atomization free energy at 298.15 K (kcal/mol): -1455.673415385