Molecule SMILES: c1c(onn1)OC(=O)N
Rotational constants A, B, C (GHz): 5.22129, 1.03359, 0.96971
Dipole moment mu (Debye): 5.9804
Isotropic polarizability alpha (Bohr^3): 57.8
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1152.0368
Zero-point vibrational energy (Hartree): 0.076358
Internal energy at 0 K (Hartree): -505.94883
Internal energy at 298.15 K (Hartree): -505.940843
Enthalpy at 298.15 K (Hartree): -505.939899
Free energy at 298.15 K (Hartree): -505.982784
Heat capacity at 298.15 K (cal/mol K): 27.531
Atomization energy at 0 K (kcal/mol): -1231.407973875
Atomization energy at 298.15 K (kcal/mol): -1237.060574947
Atomization enthalpy at 298.15 K (kcal/mol): -1243.57851093
Atomization free energy at 298.15 K (kcal/mol): -1148.8215143851