Molecule SMILES: c1c(=O)oc(c(n1)N)O
Rotational constants A, B, C (GHz): 3.12955, 1.48619, 1.00893
Dipole moment mu (Debye): 3.572
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1283
Electronic spatial extent r2 (Bohr^2): 1068.678
Zero-point vibrational energy (Hartree): 0.088971
Internal energy at 0 K (Hartree): -489.927007
Internal energy at 298.15 K (Hartree): -489.919235
Enthalpy at 298.15 K (Hartree): -489.91829
Free energy at 298.15 K (Hartree): -489.959152
Heat capacity at 298.15 K (cal/mol K): 29.223
Atomization energy at 0 K (kcal/mol): -1366.3180163121
Atomization energy at 298.15 K (kcal/mol): -1372.994712072
Atomization enthalpy at 298.15 K (kcal/mol): -1380.1050165511
Atomization free energy at 298.15 K (kcal/mol): -1276.219019074