Molecule SMILES: Cc1c(nno1)OC=O
Rotational constants A, B, C (GHz): 3.38881, 1.13983, 0.87178
Dipole moment mu (Debye): 3.307
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1225.3188
Zero-point vibrational energy (Hartree): 0.086992
Internal energy at 0 K (Hartree): -489.879158
Internal energy at 298.15 K (Hartree): -489.870974
Enthalpy at 298.15 K (Hartree): -489.870029
Free energy at 298.15 K (Hartree): -489.913043
Heat capacity at 298.15 K (cal/mol K): 27.822
Atomization energy at 0 K (kcal/mol): -1336.2923381711
Atomization energy at 298.15 K (kcal/mol): -1342.710500223
Atomization enthalpy at 298.15 K (kcal/mol): -1349.820804702
Atomization free energy at 298.15 K (kcal/mol): -1247.2852065931