Molecule SMILES: Cc1ccc(=O)ncc1
Rotational constants A, B, C (GHz): 3.23162, 1.34701, 1.03462
Dipole moment mu (Debye): 5.4311
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1143.4433
Zero-point vibrational energy (Hartree): 0.125117
Internal energy at 0 K (Hartree): -400.793597
Internal energy at 298.15 K (Hartree): -400.785794
Enthalpy at 298.15 K (Hartree): -400.78485
Free energy at 298.15 K (Hartree): -400.826051
Heat capacity at 298.15 K (cal/mol K): 29.28
Atomization energy at 0 K (kcal/mol): -1704.215297578
Atomization energy at 298.15 K (kcal/mol): -1713.5400813181
Atomization enthalpy at 298.15 K (kcal/mol): -1722.430001321
Atomization free energy at 298.15 K (kcal/mol): -1595.073912226