Molecule SMILES: c1c(oc(=O)c(n1)O)N
Rotational constants A, B, C (GHz): 3.22513, 1.47048, 1.01091
Dipole moment mu (Debye): 4.7349
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.152
Electronic spatial extent r2 (Bohr^2): 1070.6922
Zero-point vibrational energy (Hartree): 0.089733
Internal energy at 0 K (Hartree): -489.937097
Internal energy at 298.15 K (Hartree): -489.92953
Enthalpy at 298.15 K (Hartree): -489.928586
Free energy at 298.15 K (Hartree): -489.969064
Heat capacity at 298.15 K (cal/mol K): 28.82
Atomization energy at 0 K (kcal/mol): -1372.649582122
Atomization energy at 298.15 K (kcal/mol): -1379.454917227
Atomization enthalpy at 298.15 K (kcal/mol): -1386.565849215
Atomization free energy at 298.15 K (kcal/mol): -1282.438888282