Molecule SMILES: Cn1cc(cn1)C#N
Rotational constants A, B, C (GHz): 7.04793, 1.30121, 1.10608
Dipole moment mu (Debye): 5.3067
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1001.9556
Zero-point vibrational energy (Hartree): 0.097678
Internal energy at 0 K (Hartree): -357.683842
Internal energy at 298.15 K (Hartree): -357.676739
Enthalpy at 298.15 K (Hartree): -357.675795
Free energy at 298.15 K (Hartree): -357.716136
Heat capacity at 298.15 K (cal/mol K): 24.646
Atomization energy at 0 K (kcal/mol): -1378.6586083061
Atomization energy at 298.15 K (kcal/mol): -1385.755735096
Atomization enthalpy at 298.15 K (kcal/mol): -1392.867294593
Atomization free energy at 298.15 K (kcal/mol): -1291.554711525