Molecule SMILES: c1c(noc1N(=O)=O)O
Rotational constants A, B, C (GHz): 4.88607, 1.10144, 0.89882
Dipole moment mu (Debye): 3.7993
Isotropic polarizability alpha (Bohr^3): 58.6
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.111
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1145.4027
Zero-point vibrational energy (Hartree): 0.065232
Internal energy at 0 K (Hartree): -525.71922
Internal energy at 298.15 K (Hartree): -525.712231
Enthalpy at 298.15 K (Hartree): -525.711287
Free energy at 298.15 K (Hartree): -525.751338
Heat capacity at 298.15 K (cal/mol K): 25.129
Atomization energy at 0 K (kcal/mol): -1099.59657088
Atomization energy at 298.15 K (kcal/mol): -1104.98687319
Atomization enthalpy at 298.15 K (kcal/mol): -1110.911813168
Atomization free energy at 298.15 K (kcal/mol): -1022.595568999