Molecule SMILES: c1cc([nH]c1)N(=O)=O
Rotational constants A, B, C (GHz): 5.333, 1.71629, 1.29842
Dipole moment mu (Debye): 4.5438
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 848.3468
Zero-point vibrational energy (Hartree): 0.085713
Internal energy at 0 K (Hartree): -414.619764
Internal energy at 298.15 K (Hartree): -414.613625
Enthalpy at 298.15 K (Hartree): -414.61268
Free energy at 298.15 K (Hartree): -414.650298
Heat capacity at 298.15 K (cal/mol K): 22.756
Atomization energy at 0 K (kcal/mol): -1214.044172336
Atomization energy at 298.15 K (kcal/mol): -1220.857037549
Atomization enthalpy at 298.15 K (kcal/mol): -1227.374973532
Atomization free energy at 298.15 K (kcal/mol): -1132.317400176