Molecule SMILES: c1c(nno1)OC=O
Rotational constants A, B, C (GHz): 8.20007, 1.22942, 1.08677
Dipole moment mu (Debye): 2.481
Isotropic polarizability alpha (Bohr^3): 51.04
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 960.4909
Zero-point vibrational energy (Hartree): 0.059377
Internal energy at 0 K (Hartree): -450.577136
Internal energy at 298.15 K (Hartree): -450.570709
Enthalpy at 298.15 K (Hartree): -450.569765
Free energy at 298.15 K (Hartree): -450.608628
Heat capacity at 298.15 K (cal/mol K): 21.795
Atomization energy at 0 K (kcal/mol): -1050.9614858351
Atomization energy at 298.15 K (kcal/mol): -1055.8158954591
Atomization enthalpy at 298.15 K (kcal/mol): -1061.1484669411
Atomization free energy at 298.15 K (kcal/mol): -982.950805397