Molecule SMILES: c1c(con1)OC(=O)N
Rotational constants A, B, C (GHz): 5.19016, 1.02443, 0.85876
Dipole moment mu (Debye): 5.3735
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1227.6223
Zero-point vibrational energy (Hartree): 0.089348
Internal energy at 0 K (Hartree): -489.90467
Internal energy at 298.15 K (Hartree): -489.896803
Enthalpy at 298.15 K (Hartree): -489.895858
Free energy at 298.15 K (Hartree): -489.938901
Heat capacity at 298.15 K (cal/mol K): 27.822
Atomization energy at 0 K (kcal/mol): -1352.3013477791
Atomization energy at 298.15 K (kcal/mol): -1358.918430184
Atomization enthalpy at 298.15 K (kcal/mol): -1366.028734663
Atomization free energy at 298.15 K (kcal/mol): -1263.511334315