Molecule SMILES: Cn1cccc1C#N
Rotational constants A, B, C (GHz): 3.70836, 1.97398, 1.29897
Dipole moment mu (Debye): 4.4471
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 883.5896
Zero-point vibrational energy (Hartree): 0.109159
Internal energy at 0 K (Hartree): -341.640686
Internal energy at 298.15 K (Hartree): -341.633448
Enthalpy at 298.15 K (Hartree): -341.632504
Free energy at 298.15 K (Hartree): -341.672646
Heat capacity at 298.15 K (cal/mol K): 25.861
Atomization energy at 0 K (kcal/mol): -1500.182001246
Atomization energy at 298.15 K (kcal/mol): -1508.083594574
Atomization enthalpy at 298.15 K (kcal/mol): -1515.788150076
Atomization free energy at 298.15 K (kcal/mol): -1406.491142492