Molecule SMILES: c1ccn(c1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.66934, 1.31089, 0.96584
Dipole moment mu (Debye): 3.4967
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0907
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 1111.5955
Zero-point vibrational energy (Hartree): 0.090605
Internal energy at 0 K (Hartree): -415.666421
Internal energy at 298.15 K (Hartree): -415.659118
Enthalpy at 298.15 K (Hartree): -415.658174
Free energy at 298.15 K (Hartree): -415.698692
Heat capacity at 298.15 K (cal/mol K): 26.64
Atomization energy at 0 K (kcal/mol): -1476.149661564
Atomization energy at 298.15 K (kcal/mol): -1483.121914063
Atomization enthalpy at 298.15 K (kcal/mol): -1490.232846051
Atomization free energy at 298.15 K (kcal/mol): -1386.641777804