Molecule SMILES: CC1C(CO)C1(O)C=O
Rotational constants A, B, C (GHz): 1.99721, 1.39493, 1.03535
Dipole moment mu (Debye): 2.7519
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1228.9728
Zero-point vibrational energy (Hartree): 0.157157
Internal energy at 0 K (Hartree): -460.157622
Internal energy at 298.15 K (Hartree): -460.147938
Enthalpy at 298.15 K (Hartree): -460.146994
Free energy at 298.15 K (Hartree): -460.192135
Heat capacity at 298.15 K (cal/mol K): 35.572
Atomization energy at 0 K (kcal/mol): -1807.5541072071
Atomization energy at 298.15 K (kcal/mol): -1818.363577241
Atomization enthalpy at 298.15 K (kcal/mol): -1829.0324852591
Atomization free energy at 298.15 K (kcal/mol): -1679.444379803