Molecule SMILES: Cc1c(c[nH]n1)C#N
Rotational constants A, B, C (GHz): 3.55893, 1.9268, 1.25978
Dipole moment mu (Debye): 4.3922
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 890.6405
Zero-point vibrational energy (Hartree): 0.097631
Internal energy at 0 K (Hartree): -357.692558
Internal energy at 298.15 K (Hartree): -357.685477
Enthalpy at 298.15 K (Hartree): -357.684533
Free energy at 298.15 K (Hartree): -357.724218
Heat capacity at 298.15 K (cal/mol K): 25.269
Atomization energy at 0 K (kcal/mol): -1384.12797675
Atomization energy at 298.15 K (kcal/mol): -1391.238908738
Atomization enthalpy at 298.15 K (kcal/mol): -1398.350468235
Atomization free energy at 298.15 K (kcal/mol): -1296.626239263