Molecule SMILES: c1c(c(=O)ocn1)N
Rotational constants A, B, C (GHz): 3.51213, 2.4109, 1.43103
Dipole moment mu (Debye): 2.4461
Isotropic polarizability alpha (Bohr^3): 61.27
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 784.0527
Zero-point vibrational energy (Hartree): 0.085716
Internal energy at 0 K (Hartree): -414.717329
Internal energy at 298.15 K (Hartree): -414.710935
Enthalpy at 298.15 K (Hartree): -414.70999
Free energy at 298.15 K (Hartree): -414.747709
Heat capacity at 298.15 K (cal/mol K): 24.271
Atomization energy at 0 K (kcal/mol): -1275.267087921
Atomization energy at 298.15 K (kcal/mol): -1281.919938339
Atomization enthalpy at 298.15 K (kcal/mol): -1288.437874322
Atomization free energy at 298.15 K (kcal/mol): -1193.443679375