Molecule SMILES: CC1(CC(O)C1=O)C=O
Rotational constants A, B, C (GHz): 2.22961, 1.38428, 1.17312
Dipole moment mu (Debye): 1.178
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1128.5932
Zero-point vibrational energy (Hartree): 0.132039
Internal energy at 0 K (Hartree): -458.975507
Internal energy at 298.15 K (Hartree): -458.965713
Enthalpy at 298.15 K (Hartree): -458.964769
Free energy at 298.15 K (Hartree): -459.01084
Heat capacity at 298.15 K (cal/mol K): 33.983
Atomization energy at 0 K (kcal/mol): -1693.6179255861
Atomization energy at 298.15 K (kcal/mol): -1702.581264142
Atomization enthalpy at 298.15 K (kcal/mol): -1712.06418015
Atomization free energy at 298.15 K (kcal/mol): -1579.393717334