Molecule SMILES: Cc1cc[nH]c1N(=O)=O
Rotational constants A, B, C (GHz): 2.66319, 1.67115, 1.0333
Dipole moment mu (Debye): 4.4213
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1080.9746
Zero-point vibrational energy (Hartree): 0.113253
Internal energy at 0 K (Hartree): -453.915585
Internal energy at 298.15 K (Hartree): -453.907723
Enthalpy at 298.15 K (Hartree): -453.906779
Free energy at 298.15 K (Hartree): -453.948331
Heat capacity at 298.15 K (cal/mol K): 28.8
Atomization energy at 0 K (kcal/mol): -1495.4838413631
Atomization energy at 298.15 K (kcal/mol): -1503.88179431
Atomization enthalpy at 298.15 K (kcal/mol): -1512.178718308
Atomization free energy at 298.15 K (kcal/mol): -1392.647038934