Molecule SMILES: c1cc(=O)[nH]c(c1N)O
Rotational constants A, B, C (GHz): 3.19326, 1.38695, 0.97198
Dipole moment mu (Debye): 5.4198
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1130.5659
Zero-point vibrational energy (Hartree): 0.115282
Internal energy at 0 K (Hartree): -454.019225
Internal energy at 298.15 K (Hartree): -454.011688
Enthalpy at 298.15 K (Hartree): -454.010744
Free energy at 298.15 K (Hartree): -454.051028
Heat capacity at 298.15 K (cal/mol K): 29.483
Atomization energy at 0 K (kcal/mol): -1560.518874123
Atomization energy at 298.15 K (kcal/mol): -1569.120767495
Atomization enthalpy at 298.15 K (kcal/mol): -1577.417691493
Atomization free energy at 298.15 K (kcal/mol): -1457.090330707