Molecule SMILES: c1cc(=O)[nH]c(c1O)N
Rotational constants A, B, C (GHz): 3.11805, 1.39346, 0.96664
Dipole moment mu (Debye): 4.898
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1131.8794
Zero-point vibrational energy (Hartree): 0.114087
Internal energy at 0 K (Hartree): -454.012349
Internal energy at 298.15 K (Hartree): -454.004332
Enthalpy at 298.15 K (Hartree): -454.003388
Free energy at 298.15 K (Hartree): -454.04454
Heat capacity at 298.15 K (cal/mol K): 30.969
Atomization energy at 0 K (kcal/mol): -1556.204122239
Atomization energy at 298.15 K (kcal/mol): -1564.504811291
Atomization enthalpy at 298.15 K (kcal/mol): -1572.801735289
Atomization free energy at 298.15 K (kcal/mol): -1453.019052315