Molecule SMILES: c1c(c(c([nH]1)O)N)C=O
Rotational constants A, B, C (GHz): 3.31226, 1.21311, 0.89136
Dipole moment mu (Debye): 4.6117
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1209.4257
Zero-point vibrational energy (Hartree): 0.11291
Internal energy at 0 K (Hartree): -453.981573
Internal energy at 298.15 K (Hartree): -453.972901
Enthalpy at 298.15 K (Hartree): -453.971956
Free energy at 298.15 K (Hartree): -454.014671
Heat capacity at 298.15 K (cal/mol K): 31.855
Atomization energy at 0 K (kcal/mol): -1536.891905255
Atomization energy at 298.15 K (kcal/mol): -1544.781575912
Atomization enthalpy at 298.15 K (kcal/mol): -1553.077872401
Atomization free energy at 298.15 K (kcal/mol): -1434.275985994