Molecule SMILES: C(=O)Oc1c(nno1)N
Rotational constants A, B, C (GHz): 3.51256, 1.14871, 0.88162
Dipole moment mu (Debye): 2.2848
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1191.3116
Zero-point vibrational energy (Hartree): 0.075865
Internal energy at 0 K (Hartree): -505.920267
Internal energy at 298.15 K (Hartree): -505.912121
Enthalpy at 298.15 K (Hartree): -505.911177
Free energy at 298.15 K (Hartree): -505.954287
Heat capacity at 298.15 K (cal/mol K): 27.853
Atomization energy at 0 K (kcal/mol): -1213.4844343081
Atomization energy at 298.15 K (kcal/mol): -1219.0372614491
Atomization enthalpy at 298.15 K (kcal/mol): -1225.5551974321
Atomization free energy at 298.15 K (kcal/mol): -1130.939390412