Molecule SMILES: CNc1c(n[nH]n1)C#N
Rotational constants A, B, C (GHz): 2.34376, 1.55816, 0.94297
Dipole moment mu (Debye): 4.3665
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1162.613
Zero-point vibrational energy (Hartree): 0.103269
Internal energy at 0 K (Hartree): -429.061303
Internal energy at 298.15 K (Hartree): -429.053105
Enthalpy at 298.15 K (Hartree): -429.052161
Free energy at 298.15 K (Hartree): -429.094548
Heat capacity at 298.15 K (cal/mol K): 28.878
Atomization energy at 0 K (kcal/mol): -1414.119769405
Atomization energy at 298.15 K (kcal/mol): -1421.417699075
Atomization enthalpy at 298.15 K (kcal/mol): -1429.121627068
Atomization free energy at 298.15 K (kcal/mol): -1317.86930144