Molecule SMILES: c1c[nH]cc1C#N
Rotational constants A, B, C (GHz): 9.05071, 1.94203, 1.59894
Dipole moment mu (Debye): 6.359
Isotropic polarizability alpha (Bohr^3): 58.94
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 700.6498
Zero-point vibrational energy (Hartree): 0.081599
Internal energy at 0 K (Hartree): -302.355005
Internal energy at 298.15 K (Hartree): -302.349469
Enthalpy at 298.15 K (Hartree): -302.348525
Free energy at 298.15 K (Hartree): -302.384265
Heat capacity at 298.15 K (cal/mol K): 20.53
Atomization energy at 0 K (kcal/mol): -1225.105273479
Atomization energy at 298.15 K (kcal/mol): -1231.408601384
Atomization enthalpy at 298.15 K (kcal/mol): -1237.33479638
Atomization free energy at 298.15 K (kcal/mol): -1152.218220602