Molecule SMILES: Cc1cc([nH]c1)N(=O)=O
Rotational constants A, B, C (GHz): 4.46394, 1.07384, 0.87028
Dipole moment mu (Debye): 4.8117
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1264.0834
Zero-point vibrational energy (Hartree): 0.113063
Internal energy at 0 K (Hartree): -453.914078
Internal energy at 298.15 K (Hartree): -453.906093
Enthalpy at 298.15 K (Hartree): -453.905149
Free energy at 298.15 K (Hartree): -453.947218
Heat capacity at 298.15 K (cal/mol K): 28.918
Atomization energy at 0 K (kcal/mol): -1494.5381853001
Atomization energy at 298.15 K (kcal/mol): -1502.85895464
Atomization enthalpy at 298.15 K (kcal/mol): -1511.155878638
Atomization free energy at 298.15 K (kcal/mol): -1391.9486214171