Molecule SMILES: c1c(c(c([nH]1)C=O)O)N
Rotational constants A, B, C (GHz): 3.45206, 1.22318, 0.90754
Dipole moment mu (Debye): 5.3223
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1200.1669
Zero-point vibrational energy (Hartree): 0.114083
Internal energy at 0 K (Hartree): -453.991271
Internal energy at 298.15 K (Hartree): -453.983005
Enthalpy at 298.15 K (Hartree): -453.982061
Free energy at 298.15 K (Hartree): -454.024049
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1542.977487537
Atomization energy at 298.15 K (kcal/mol): -1551.121926848
Atomization enthalpy at 298.15 K (kcal/mol): -1559.418850846
Atomization free energy at 298.15 K (kcal/mol): -1440.160765396