Molecule SMILES: c1cnccc1C(=O)N
Rotational constants A, B, C (GHz): 3.97866, 1.21009, 0.9394
Dipole moment mu (Debye): 3.3242
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1169.145
Zero-point vibrational energy (Hartree): 0.115713
Internal energy at 0 K (Hartree): -416.900411
Internal energy at 298.15 K (Hartree): -416.893
Enthalpy at 298.15 K (Hartree): -416.892056
Free energy at 298.15 K (Hartree): -416.9327
Heat capacity at 298.15 K (cal/mol K): 28.084
Atomization energy at 0 K (kcal/mol): -1622.6378725601
Atomization energy at 298.15 K (kcal/mol): -1631.319459575
Atomization enthalpy at 298.15 K (kcal/mol): -1639.616383573
Atomization free energy at 298.15 K (kcal/mol): -1519.77032219