Molecule SMILES: c1ccc(=O)ncc1
Rotational constants A, B, C (GHz): 3.56836, 2.2609, 1.51346
Dipole moment mu (Debye): 4.8766
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.083
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 793.442
Zero-point vibrational energy (Hartree): 0.097571
Internal energy at 0 K (Hartree): -361.498603
Internal energy at 298.15 K (Hartree): -361.49242
Enthalpy at 298.15 K (Hartree): -361.491476
Free energy at 298.15 K (Hartree): -361.528972
Heat capacity at 298.15 K (cal/mol K): 23.376
Atomization energy at 0 K (kcal/mol): -1423.2945784941
Atomization energy at 298.15 K (kcal/mol): -1430.9696410731
Atomization enthalpy at 298.15 K (kcal/mol): -1438.08120057
Atomization free energy at 298.15 K (kcal/mol): -1335.342917054