Molecule SMILES: COc1c(=O)ccon1
Rotational constants A, B, C (GHz): 2.65509, 1.64045, 1.02049
Dipole moment mu (Debye): 2.4787
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1089.2134
Zero-point vibrational energy (Hartree): 0.100686
Internal energy at 0 K (Hartree): -473.808836
Internal energy at 298.15 K (Hartree): -473.801159
Enthalpy at 298.15 K (Hartree): -473.800215
Free energy at 298.15 K (Hartree): -473.84127
Heat capacity at 298.15 K (cal/mol K): 28.01
Atomization energy at 0 K (kcal/mol): -1440.768821617
Atomization energy at 298.15 K (kcal/mol): -1448.394310985
Atomization enthalpy at 298.15 K (kcal/mol): -1456.098238978
Atomization free energy at 298.15 K (kcal/mol): -1344.473800513