Molecule SMILES: CC(=O)C1C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.19062, 1.29805, 1.13243
Dipole moment mu (Debye): 5.3431
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1122.1301
Zero-point vibrational energy (Hartree): 0.134196
Internal energy at 0 K (Hartree): -421.836381
Internal energy at 298.15 K (Hartree): -421.827987
Enthalpy at 298.15 K (Hartree): -421.827042
Free energy at 298.15 K (Hartree): -421.869872
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1742.9909612151
Atomization energy at 298.15 K (kcal/mol): -1752.83343988
Atomization enthalpy at 298.15 K (kcal/mol): -1762.315728379
Atomization free energy at 298.15 K (kcal/mol): -1627.8669050571