Molecule SMILES: c1c(oc(=O)c(n1)N)O
Rotational constants A, B, C (GHz): 3.2716, 1.46754, 1.01377
Dipole moment mu (Debye): 0.7854
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 1064.6381
Zero-point vibrational energy (Hartree): 0.089508
Internal energy at 0 K (Hartree): -489.940986
Internal energy at 298.15 K (Hartree): -489.933293
Enthalpy at 298.15 K (Hartree): -489.932349
Free energy at 298.15 K (Hartree): -489.972973
Heat capacity at 298.15 K (cal/mol K): 29.19
Atomization energy at 0 K (kcal/mol): -1375.089964623
Atomization energy at 298.15 K (kcal/mol): -1381.816233594
Atomization enthalpy at 298.15 K (kcal/mol): -1388.927165582
Atomization free energy at 298.15 K (kcal/mol): -1284.891820963