Molecule SMILES: c1cc([nH]c1CO)C#N
Rotational constants A, B, C (GHz): 5.73015, 0.85962, 0.75874
Dipole moment mu (Debye): 5.6004
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1406.1962
Zero-point vibrational energy (Hartree): 0.11396
Internal energy at 0 K (Hartree): -416.854574
Internal energy at 298.15 K (Hartree): -416.846181
Enthalpy at 298.15 K (Hartree): -416.845237
Free energy at 298.15 K (Hartree): -416.888525
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1593.8747425271
Atomization energy at 298.15 K (kcal/mol): -1601.940115704
Atomization enthalpy at 298.15 K (kcal/mol): -1610.237039702
Atomization free energy at 298.15 K (kcal/mol): -1492.050112115