Molecule SMILES: CC(O)C1(O)CC1C
Rotational constants A, B, C (GHz): 2.73001, 1.62341, 1.42257
Dipole moment mu (Debye): 2.0701
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1017.6323
Zero-point vibrational energy (Hartree): 0.174497
Internal energy at 0 K (Hartree): -386.129194
Internal energy at 298.15 K (Hartree): -386.119728
Enthalpy at 298.15 K (Hartree): -386.118784
Free energy at 298.15 K (Hartree): -386.162746
Heat capacity at 298.15 K (cal/mol K): 35.606
Atomization energy at 0 K (kcal/mol): -1829.896565152
Atomization energy at 298.15 K (kcal/mol): -1841.731384892
Atomization enthalpy at 298.15 K (kcal/mol): -1852.993916424
Atomization free energy at 298.15 K (kcal/mol): -1697.195981904