Molecule SMILES: CC1(C=O)C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.76479, 1.07337, 1.04953
Dipole moment mu (Debye): 2.5555
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1179.6415
Zero-point vibrational energy (Hartree): 0.133989
Internal energy at 0 K (Hartree): -421.829242
Internal energy at 298.15 K (Hartree): -421.820803
Enthalpy at 298.15 K (Hartree): -421.819859
Free energy at 298.15 K (Hartree): -421.862412
Heat capacity at 298.15 K (cal/mol K): 31.382
Atomization energy at 0 K (kcal/mol): -1738.5111744641
Atomization energy at 298.15 K (kcal/mol): -1748.325415224
Atomization enthalpy at 298.15 K (kcal/mol): -1757.808331232
Atomization free energy at 298.15 K (kcal/mol): -1623.185687917