Molecule SMILES: Cc1cc(c[nH]1)N(=O)=O
Rotational constants A, B, C (GHz): 4.47176, 1.05888, 0.86075
Dipole moment mu (Debye): 6.6961
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1272.5115
Zero-point vibrational energy (Hartree): 0.113215
Internal energy at 0 K (Hartree): -453.914363
Internal energy at 298.15 K (Hartree): -453.906391
Enthalpy at 298.15 K (Hartree): -453.905447
Free energy at 298.15 K (Hartree): -453.947394
Heat capacity at 298.15 K (cal/mol K): 28.957
Atomization energy at 0 K (kcal/mol): -1494.717025365
Atomization energy at 298.15 K (kcal/mol): -1503.045952322
Atomization enthalpy at 298.15 K (kcal/mol): -1511.3428763201
Atomization free energy at 298.15 K (kcal/mol): -1392.059063001