Molecule SMILES: CC1C(=O)OC1(C)C=O
Rotational constants A, B, C (GHz): 2.28105, 1.33239, 1.22671
Dipole moment mu (Debye): 3.4152
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1124.3871
Zero-point vibrational energy (Hartree): 0.132726
Internal energy at 0 K (Hartree): -459.005689
Internal energy at 298.15 K (Hartree): -458.996348
Enthalpy at 298.15 K (Hartree): -458.995404
Free energy at 298.15 K (Hartree): -459.040262
Heat capacity at 298.15 K (cal/mol K): 33.081
Atomization energy at 0 K (kcal/mol): -1712.5574022241
Atomization energy at 298.15 K (kcal/mol): -1721.8050023571
Atomization enthalpy at 298.15 K (kcal/mol): -1731.2879183651
Atomization free energy at 298.15 K (kcal/mol): -1597.856287132