Molecule SMILES: Cc1cc(c[nH]1)C#N
Rotational constants A, B, C (GHz): 6.68263, 1.26253, 1.06899
Dipole moment mu (Debye): 6.7056
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1046.7888
Zero-point vibrational energy (Hartree): 0.10908
Internal energy at 0 K (Hartree): -341.651497
Internal energy at 298.15 K (Hartree): -341.644215
Enthalpy at 298.15 K (Hartree): -341.643271
Free energy at 298.15 K (Hartree): -341.68313
Heat capacity at 298.15 K (cal/mol K): 26.554
Atomization energy at 0 K (kcal/mol): -1506.9660010451
Atomization energy at 298.15 K (kcal/mol): -1514.839983977
Atomization enthalpy at 298.15 K (kcal/mol): -1522.544539479
Atomization free energy at 298.15 K (kcal/mol): -1413.0699468481