Molecule SMILES: Cc1cc(on1)C#N
Rotational constants A, B, C (GHz): 7.51468, 1.28927, 1.10805
Dipole moment mu (Debye): 4.5043
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 994.0972
Zero-point vibrational energy (Hartree): 0.084169
Internal energy at 0 K (Hartree): -377.534186
Internal energy at 298.15 K (Hartree): -377.527286
Enthalpy at 298.15 K (Hartree): -377.526342
Free energy at 298.15 K (Hartree): -377.565532
Heat capacity at 298.15 K (cal/mol K): 24.343
Atomization energy at 0 K (kcal/mol): -1297.019059897
Atomization energy at 298.15 K (kcal/mol): -1303.35501827
Atomization enthalpy at 298.15 K (kcal/mol): -1309.873581762
Atomization free energy at 298.15 K (kcal/mol): -1216.0578487171