Molecule SMILES: CC(=O)C1=CC(=O)CC1
Rotational constants A, B, C (GHz): 3.70352, 1.0362, 0.82193
Dipole moment mu (Debye): 4.4612
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0894
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 1345.7428
Zero-point vibrational energy (Hartree): 0.134698
Internal energy at 0 K (Hartree): -421.887902
Internal energy at 298.15 K (Hartree): -421.879128
Enthalpy at 298.15 K (Hartree): -421.878184
Free energy at 298.15 K (Hartree): -421.922443
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1775.3208524041
Atomization energy at 298.15 K (kcal/mol): -1784.9248776491
Atomization enthalpy at 298.15 K (kcal/mol): -1794.407793657
Atomization free energy at 298.15 K (kcal/mol): -1660.855680696