Molecule SMILES: c1ccc(c(=O)cc1)N
Rotational constants A, B, C (GHz): 2.72466, 1.65117, 1.02812
Dipole moment mu (Debye): 3.2391
Isotropic polarizability alpha (Bohr^3): 90.23
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 1099.928
Zero-point vibrational energy (Hartree): 0.127102
Internal energy at 0 K (Hartree): -400.813578
Internal energy at 298.15 K (Hartree): -400.806058
Enthalpy at 298.15 K (Hartree): -400.805114
Free energy at 298.15 K (Hartree): -400.845446
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1716.753554907
Atomization energy at 298.15 K (kcal/mol): -1726.2559236941
Atomization enthalpy at 298.15 K (kcal/mol): -1735.145843697
Atomization free energy at 298.15 K (kcal/mol): -1607.244449281