Molecule SMILES: c1cn(cc1N)CC#N
Rotational constants A, B, C (GHz): 3.92926, 0.95368, 0.86898
Dipole moment mu (Debye): 2.2604
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1327.8077
Zero-point vibrational energy (Hartree): 0.125697
Internal energy at 0 K (Hartree): -396.960719
Internal energy at 298.15 K (Hartree): -396.952182
Enthalpy at 298.15 K (Hartree): -396.951238
Free energy at 298.15 K (Hartree): -396.994777
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -1648.210746837
Atomization energy at 298.15 K (kcal/mol): -1657.074311462
Atomization enthalpy at 298.15 K (kcal/mol): -1665.964231465
Atomization free energy at 298.15 K (kcal/mol): -1539.715695755