Molecule SMILES: Cc1ccc([nH]1)N(=O)=O
Rotational constants A, B, C (GHz): 4.17297, 1.12649, 0.89197
Dipole moment mu (Debye): 5.2352
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1235.5747
Zero-point vibrational energy (Hartree): 0.11309
Internal energy at 0 K (Hartree): -453.917242
Internal energy at 298.15 K (Hartree): -453.909297
Enthalpy at 298.15 K (Hartree): -453.908352
Free energy at 298.15 K (Hartree): -453.950285
Heat capacity at 298.15 K (cal/mol K): 28.834
Atomization energy at 0 K (kcal/mol): -1496.523623776
Atomization energy at 298.15 K (kcal/mol): -1504.869493476
Atomization enthalpy at 298.15 K (kcal/mol): -1513.1657899651
Atomization free energy at 298.15 K (kcal/mol): -1393.8731915201