Molecule SMILES: c1c(c(=O)c(c[nH]1)O)N
Rotational constants A, B, C (GHz): 2.38149, 1.83166, 1.03662
Dipole moment mu (Debye): 6.6412
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1070.4304
Zero-point vibrational energy (Hartree): 0.114407
Internal energy at 0 K (Hartree): -453.994148
Internal energy at 298.15 K (Hartree): -453.986144
Enthalpy at 298.15 K (Hartree): -453.9852
Free energy at 298.15 K (Hartree): -454.026149
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1544.78283093
Atomization energy at 298.15 K (kcal/mol): -1553.0916775991
Atomization enthalpy at 298.15 K (kcal/mol): -1561.388601597
Atomization free energy at 298.15 K (kcal/mol): -1441.478534296