Molecule SMILES: c1c(onc1N(=O)=O)N
Rotational constants A, B, C (GHz): 4.87143, 1.09182, 0.89247
Dipole moment mu (Debye): 6.628
Isotropic polarizability alpha (Bohr^3): 61.63
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0899
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1174.0712
Zero-point vibrational energy (Hartree): 0.077215
Internal energy at 0 K (Hartree): -505.845642
Internal energy at 298.15 K (Hartree): -505.838177
Enthalpy at 298.15 K (Hartree): -505.837233
Free energy at 298.15 K (Hartree): -505.878211
Heat capacity at 298.15 K (cal/mol K): 26.985
Atomization energy at 0 K (kcal/mol): -1166.656575183
Atomization energy at 298.15 K (kcal/mol): -1172.636735953
Atomization enthalpy at 298.15 K (kcal/mol): -1179.1546719361
Atomization free energy at 298.15 K (kcal/mol): -1083.201015728