Molecule SMILES: CC(O)C1C(C)C1C
Rotational constants A, B, C (GHz): 2.59333, 1.60629, 1.20691
Dipole moment mu (Debye): 1.4519
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1119.3417
Zero-point vibrational energy (Hartree): 0.198084
Internal energy at 0 K (Hartree): -350.197442
Internal energy at 298.15 K (Hartree): -350.187308
Enthalpy at 298.15 K (Hartree): -350.186364
Free energy at 298.15 K (Hartree): -350.23221
Heat capacity at 298.15 K (cal/mol K): 36.878
Atomization energy at 0 K (kcal/mol): -2009.0560322331
Atomization energy at 298.15 K (kcal/mol): -2022.249408958
Atomization enthalpy at 298.15 K (kcal/mol): -2034.6979325
Atomization free energy at 298.15 K (kcal/mol): -1864.003561829