Molecule SMILES: c1c(c([nH]c(=O)n1)N)O
Rotational constants A, B, C (GHz): 3.18885, 1.42512, 0.98826
Dipole moment mu (Debye): 7.1792
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1096.2818
Zero-point vibrational energy (Hartree): 0.102354
Internal energy at 0 K (Hartree): -470.066316
Internal energy at 298.15 K (Hartree): -470.058409
Enthalpy at 298.15 K (Hartree): -470.057465
Free energy at 298.15 K (Hartree): -470.09854
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1441.464729098
Atomization energy at 298.15 K (kcal/mol): -1448.945263887
Atomization enthalpy at 298.15 K (kcal/mol): -1456.64919188
Atomization free energy at 298.15 K (kcal/mol): -1344.677740938