Molecule SMILES: CC(=O)C(=O)C1(CC1)O
Rotational constants A, B, C (GHz): 2.93825, 1.28492, 1.00251
Dipole moment mu (Debye): 0.8095
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1531
Electronic spatial extent r2 (Bohr^2): 1198.3151
Zero-point vibrational energy (Hartree): 0.132462
Internal energy at 0 K (Hartree): -458.979843
Internal energy at 298.15 K (Hartree): -458.970478
Enthalpy at 298.15 K (Hartree): -458.969534
Free energy at 298.15 K (Hartree): -459.014632
Heat capacity at 298.15 K (cal/mol K): 34.031
Atomization energy at 0 K (kcal/mol): -1696.3388046101
Atomization energy at 298.15 K (kcal/mol): -1705.5713445271
Atomization enthalpy at 298.15 K (kcal/mol): -1715.0542605351
Atomization free energy at 298.15 K (kcal/mol): -1581.773231462