Molecule SMILES: COc1cc[nH]c(=O)c1
Rotational constants A, B, C (GHz): 3.02418, 1.29606, 0.91251
Dipole moment mu (Debye): 3.3704
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1218.6479
Zero-point vibrational energy (Hartree): 0.126244
Internal energy at 0 K (Hartree): -437.9545
Internal energy at 298.15 K (Hartree): -437.946753
Enthalpy at 298.15 K (Hartree): -437.945809
Free energy at 298.15 K (Hartree): -437.98682
Heat capacity at 298.15 K (cal/mol K): 29.494
Atomization energy at 0 K (kcal/mol): -1668.5075254421
Atomization energy at 298.15 K (kcal/mol): -1677.866822177
Atomization enthalpy at 298.15 K (kcal/mol): -1686.75674218
Atomization free energy at 298.15 K (kcal/mol): -1559.026030212