Molecule SMILES: CC(=O)Cc1ccc[nH]1
Rotational constants A, B, C (GHz): 4.52845, 0.97465, 0.82984
Dipole moment mu (Debye): 2.4371
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1380.5203
Zero-point vibrational energy (Hartree): 0.147793
Internal energy at 0 K (Hartree): -402.012894
Internal energy at 298.15 K (Hartree): -402.004219
Enthalpy at 298.15 K (Hartree): -402.003275
Free energy at 298.15 K (Hartree): -402.047138
Heat capacity at 298.15 K (cal/mol K): 31.979
Atomization energy at 0 K (kcal/mol): -1841.4835188371
Atomization energy at 298.15 K (kcal/mol): -1852.038220217
Atomization enthalpy at 298.15 K (kcal/mol): -1862.11413223
Atomization free energy at 298.15 K (kcal/mol): -1720.094412823