Molecule SMILES: c1nc(c(o1)OC=O)N
Rotational constants A, B, C (GHz): 3.35842, 1.17447, 0.91051
Dipole moment mu (Debye): 2.272
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1185.1692
Zero-point vibrational energy (Hartree): 0.089263
Internal energy at 0 K (Hartree): -489.918843
Internal energy at 298.15 K (Hartree): -489.910883
Enthalpy at 298.15 K (Hartree): -489.909939
Free energy at 298.15 K (Hartree): -489.952329
Heat capacity at 298.15 K (cal/mol K): 27.965
Atomization energy at 0 K (kcal/mol): -1361.195032836
Atomization energy at 298.15 K (kcal/mol): -1367.753756904
Atomization enthalpy at 298.15 K (kcal/mol): -1374.864688892
Atomization free energy at 298.15 K (kcal/mol): -1271.9375251671