Molecule SMILES: c1(=O)n(nno1)C(=O)N
Rotational constants A, B, C (GHz): 3.01037, 1.64888, 1.06535
Dipole moment mu (Debye): 4.855
Isotropic polarizability alpha (Bohr^3): 54.17
HOMO energy (Hartree): -0.2993
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 990.2176
Zero-point vibrational energy (Hartree): 0.065043
Internal energy at 0 K (Hartree): -522.009512
Internal energy at 298.15 K (Hartree): -522.001884
Enthalpy at 298.15 K (Hartree): -522.00094
Free energy at 298.15 K (Hartree): -522.042393
Heat capacity at 298.15 K (cal/mol K): 26.602
Atomization energy at 0 K (kcal/mol): -1120.882303669
Atomization energy at 298.15 K (kcal/mol): -1125.871000219
Atomization enthalpy at 298.15 K (kcal/mol): -1131.795940197
Atomization free energy at 298.15 K (kcal/mol): -1043.9999009889