Molecule SMILES: COc1cc(=O)cc[nH]1
Rotational constants A, B, C (GHz): 3.79247, 1.15574, 0.89088
Dipole moment mu (Debye): 8.1063
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1247.7654
Zero-point vibrational energy (Hartree): 0.125199
Internal energy at 0 K (Hartree): -437.930942
Internal energy at 298.15 K (Hartree): -437.922674
Enthalpy at 298.15 K (Hartree): -437.92173
Free energy at 298.15 K (Hartree): -437.965055
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1653.7246684201
Atomization energy at 298.15 K (kcal/mol): -1662.757032966
Atomization enthalpy at 298.15 K (kcal/mol): -1671.6469529691
Atomization free energy at 298.15 K (kcal/mol): -1545.3682968271