Molecule SMILES: c1c(c(nc(=O)o1)N)O
Rotational constants A, B, C (GHz): 3.2541, 1.45618, 1.006
Dipole moment mu (Debye): 7.2603
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1066.2496
Zero-point vibrational energy (Hartree): 0.089272
Internal energy at 0 K (Hartree): -489.944398
Internal energy at 298.15 K (Hartree): -489.936386
Enthalpy at 298.15 K (Hartree): -489.935441
Free energy at 298.15 K (Hartree): -489.97693
Heat capacity at 298.15 K (cal/mol K): 29.57
Atomization energy at 0 K (kcal/mol): -1377.231025331
Atomization energy at 298.15 K (kcal/mol): -1383.757118931
Atomization enthalpy at 298.15 K (kcal/mol): -1390.86742341
Atomization free energy at 298.15 K (kcal/mol): -1287.374874076