Molecule SMILES: c1coc(cc1=NO)O
Rotational constants A, B, C (GHz): 4.02583, 1.11951, 0.87593
Dipole moment mu (Debye): 2.7894
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1215.1239
Zero-point vibrational energy (Hartree): 0.100941
Internal energy at 0 K (Hartree): -473.807948
Internal energy at 298.15 K (Hartree): -473.800129
Enthalpy at 298.15 K (Hartree): -473.799185
Free energy at 298.15 K (Hartree): -473.840159
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1440.2115936251
Atomization energy at 298.15 K (kcal/mol): -1447.7479767151
Atomization enthalpy at 298.15 K (kcal/mol): -1455.4519047081
Atomization free energy at 298.15 K (kcal/mol): -1343.776638014