Molecule SMILES: CC(=O)C1(CO1)C1CO1
Rotational constants A, B, C (GHz): 2.77609, 1.39938, 1.04242
Dipole moment mu (Debye): 1.5927
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1146.9294
Zero-point vibrational energy (Hartree): 0.132631
Internal energy at 0 K (Hartree): -458.9309
Internal energy at 298.15 K (Hartree): -458.921771
Enthalpy at 298.15 K (Hartree): -458.920827
Free energy at 298.15 K (Hartree): -458.965766
Heat capacity at 298.15 K (cal/mol K): 32.269
Atomization energy at 0 K (kcal/mol): -1665.6266316231
Atomization energy at 298.15 K (kcal/mol): -1675.0072636641
Atomization enthalpy at 298.15 K (kcal/mol): -1684.490179672
Atomization free energy at 298.15 K (kcal/mol): -1551.109376668