Molecule SMILES: COc1cc(no1)CO
Rotational constants A, B, C (GHz): 5.31735, 0.88463, 0.77922
Dipole moment mu (Debye): 1.3425
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1427.0759
Zero-point vibrational energy (Hartree): 0.123172
Internal energy at 0 K (Hartree): -475.000678
Internal energy at 298.15 K (Hartree): -474.991731
Enthalpy at 298.15 K (Hartree): -474.990787
Free energy at 298.15 K (Hartree): -475.03526
Heat capacity at 298.15 K (cal/mol K): 31.154
Atomization energy at 0 K (kcal/mol): -1560.8087832811
Atomization energy at 298.15 K (kcal/mol): -1569.414441707
Atomization enthalpy at 298.15 K (kcal/mol): -1578.30436171
Atomization free energy at 298.15 K (kcal/mol): -1452.4906897371