Molecule SMILES: c1cc(n(c1)C=O)C#N
Rotational constants A, B, C (GHz): 2.25132, 1.74643, 0.9835
Dipole moment mu (Debye): 3.5412
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1090.6851
Zero-point vibrational energy (Hartree): 0.090947
Internal energy at 0 K (Hartree): -415.67924
Internal energy at 298.15 K (Hartree): -415.671945
Enthalpy at 298.15 K (Hartree): -415.671001
Free energy at 298.15 K (Hartree): -415.711363
Heat capacity at 298.15 K (cal/mol K): 26.512
Atomization energy at 0 K (kcal/mol): -1484.193699435
Atomization energy at 298.15 K (kcal/mol): -1491.1709720061
Atomization enthalpy at 298.15 K (kcal/mol): -1498.281903994
Atomization free energy at 298.15 K (kcal/mol): -1394.5929443431