Molecule SMILES: c1c(ocn1)N(=O)=O
Rotational constants A, B, C (GHz): 5.6254, 1.7395, 1.32865
Dipole moment mu (Debye): 2.8899
Isotropic polarizability alpha (Bohr^3): 53.78
HOMO energy (Hartree): -0.2935
LUMO energy (Hartree): -0.1027
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 805.5885
Zero-point vibrational energy (Hartree): 0.061363
Internal energy at 0 K (Hartree): -450.531303
Internal energy at 298.15 K (Hartree): -450.525428
Enthalpy at 298.15 K (Hartree): -450.524484
Free energy at 298.15 K (Hartree): -450.561932
Heat capacity at 298.15 K (cal/mol K): 20.427
Atomization energy at 0 K (kcal/mol): -1022.200865838
Atomization energy at 298.15 K (kcal/mol): -1027.40166043
Atomization enthalpy at 298.15 K (kcal/mol): -1032.734231912
Atomization free energy at 298.15 K (kcal/mol): -953.648645133