Molecule SMILES: CC1C(O)C(C)(O)C1=O
Rotational constants A, B, C (GHz): 2.1845, 1.50522, 1.27278
Dipole moment mu (Debye): 1.8525
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1112.1711
Zero-point vibrational energy (Hartree): 0.156205
Internal energy at 0 K (Hartree): -460.173362
Internal energy at 298.15 K (Hartree): -460.163536
Enthalpy at 298.15 K (Hartree): -460.162591
Free energy at 298.15 K (Hartree): -460.207547
Heat capacity at 298.15 K (cal/mol K): 36.387
Atomization energy at 0 K (kcal/mol): -1817.4310988671
Atomization energy at 298.15 K (kcal/mol): -1828.1514626231
Atomization enthalpy at 298.15 K (kcal/mol): -1838.8197431321
Atomization free energy at 298.15 K (kcal/mol): -1689.1155485111