Molecule SMILES: CC1C2OCC(O2)C1=O
Rotational constants A, B, C (GHz): 2.40939, 1.91224, 1.49002
Dipole moment mu (Debye): 1.0755
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 938.1931
Zero-point vibrational energy (Hartree): 0.136947
Internal energy at 0 K (Hartree): -458.985259
Internal energy at 298.15 K (Hartree): -458.977848
Enthalpy at 298.15 K (Hartree): -458.976904
Free energy at 298.15 K (Hartree): -459.017132
Heat capacity at 298.15 K (cal/mol K): 28.554
Atomization energy at 0 K (kcal/mol): -1699.7373933541
Atomization energy at 298.15 K (kcal/mol): -1710.1960858571
Atomization enthalpy at 298.15 K (kcal/mol): -1719.679001865
Atomization free energy at 298.15 K (kcal/mol): -1583.342003962