Molecule SMILES: Cc1cc(=NO)cco1
Rotational constants A, B, C (GHz): 3.88987, 1.10957, 0.86796
Dipole moment mu (Debye): 1.6399
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1279.5471
Zero-point vibrational energy (Hartree): 0.124331
Internal energy at 0 K (Hartree): -437.879025
Internal energy at 298.15 K (Hartree): -437.870831
Enthalpy at 298.15 K (Hartree): -437.869887
Free energy at 298.15 K (Hartree): -437.911675
Heat capacity at 298.15 K (cal/mol K): 30.924
Atomization energy at 0 K (kcal/mol): -1621.1462836671
Atomization energy at 298.15 K (kcal/mol): -1630.2250838791
Atomization enthalpy at 298.15 K (kcal/mol): -1639.1150038821
Atomization free energy at 298.15 K (kcal/mol): -1511.8718664071