Molecule SMILES: c1cc([nH]c1NC=O)O
Rotational constants A, B, C (GHz): 3.41479, 1.1938, 0.88456
Dipole moment mu (Debye): 2.8058
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.1731
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1221.944
Zero-point vibrational energy (Hartree): 0.113696
Internal energy at 0 K (Hartree): -454.00333
Internal energy at 298.15 K (Hartree): -453.995166
Enthalpy at 298.15 K (Hartree): -453.994222
Free energy at 298.15 K (Hartree): -454.036216
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -1550.5446185681
Atomization energy at 298.15 K (kcal/mol): -1558.7530637971
Atomization enthalpy at 298.15 K (kcal/mol): -1567.049987795
Atomization free energy at 298.15 K (kcal/mol): -1447.795667399