Molecule SMILES: C(=O)Oc1c(non1)N
Rotational constants A, B, C (GHz): 3.51316, 1.1463, 0.87369
Dipole moment mu (Debye): 2.819
Isotropic polarizability alpha (Bohr^3): 59.16
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1195.0453
Zero-point vibrational energy (Hartree): 0.07667
Internal energy at 0 K (Hartree): -505.910683
Internal energy at 298.15 K (Hartree): -505.902879
Enthalpy at 298.15 K (Hartree): -505.901935
Free energy at 298.15 K (Hartree): -505.943794
Heat capacity at 298.15 K (cal/mol K): 27.468
Atomization energy at 0 K (kcal/mol): -1207.470388052
Atomization energy at 298.15 K (kcal/mol): -1213.237823271
Atomization enthalpy at 298.15 K (kcal/mol): -1219.755759254
Atomization free energy at 298.15 K (kcal/mol): -1124.354938475