Molecule SMILES: CC(=O)c1c(nno1)O
Rotational constants A, B, C (GHz): 2.84612, 1.58259, 1.02347
Dipole moment mu (Debye): 3.1759
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1063.8063
Zero-point vibrational energy (Hartree): 0.087648
Internal energy at 0 K (Hartree): -489.883266
Internal energy at 298.15 K (Hartree): -489.87545
Enthalpy at 298.15 K (Hartree): -489.874506
Free energy at 298.15 K (Hartree): -489.916224
Heat capacity at 298.15 K (cal/mol K): 27.771
Atomization energy at 0 K (kcal/mol): -1338.8701451431
Atomization energy at 298.15 K (kcal/mol): -1345.519230507
Atomization enthalpy at 298.15 K (kcal/mol): -1352.630162495
Atomization free energy at 298.15 K (kcal/mol): -1249.281312722