Molecule SMILES: CC(=O)C1CC(=O)C1
Rotational constants A, B, C (GHz): 5.28496, 1.18585, 1.09568
Dipole moment mu (Debye): 3.6468
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1083.8516
Zero-point vibrational energy (Hartree): 0.127869
Internal energy at 0 K (Hartree): -383.771538
Internal energy at 298.15 K (Hartree): -383.763268
Enthalpy at 298.15 K (Hartree): -383.762324
Free energy at 298.15 K (Hartree): -383.805496
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1606.1494460761
Atomization energy at 298.15 K (kcal/mol): -1615.180555604
Atomization enthalpy at 298.15 K (kcal/mol): -1624.071103116
Atomization free energy at 298.15 K (kcal/mol): -1500.445555026