Molecule SMILES: Cc1c[nH]cc1C#N
Rotational constants A, B, C (GHz): 3.43273, 1.92531, 1.24295
Dipole moment mu (Debye): 6.1396
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 915.2152
Zero-point vibrational energy (Hartree): 0.109104
Internal energy at 0 K (Hartree): -341.650002
Internal energy at 298.15 K (Hartree): -341.642696
Enthalpy at 298.15 K (Hartree): -341.641751
Free energy at 298.15 K (Hartree): -341.681743
Heat capacity at 298.15 K (cal/mol K): 26.62
Atomization energy at 0 K (kcal/mol): -1506.02787509
Atomization energy at 298.15 K (kcal/mol): -1513.886797806
Atomization enthalpy at 298.15 K (kcal/mol): -1521.590725799
Atomization free energy at 298.15 K (kcal/mol): -1412.199591865