Molecule SMILES: Cc1cc(cc(=O)[nH]1)N
Rotational constants A, B, C (GHz): 1.93896, 1.77898, 0.93375
Dipole moment mu (Debye): 5.2769
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1215.7722
Zero-point vibrational energy (Hartree): 0.137758
Internal energy at 0 K (Hartree): -418.096691
Internal energy at 298.15 K (Hartree): -418.088328
Enthalpy at 298.15 K (Hartree): -418.087384
Free energy at 298.15 K (Hartree): -418.12934
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1745.4627191661
Atomization energy at 298.15 K (kcal/mol): -1755.3240231011
Atomization enthalpy at 298.15 K (kcal/mol): -1764.806939109
Atomization free energy at 298.15 K (kcal/mol): -1629.4501102641