Molecule SMILES: CC(O)C1CC1O
Rotational constants A, B, C (GHz): 4.34336, 1.89225, 1.59633
Dipole moment mu (Debye): 2.7316
Isotropic polarizability alpha (Bohr^3): 60.2
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 819.3809
Zero-point vibrational energy (Hartree): 0.146991
Internal energy at 0 K (Hartree): -346.829378
Internal energy at 298.15 K (Hartree): -346.821353
Enthalpy at 298.15 K (Hartree): -346.820409
Free energy at 298.15 K (Hartree): -346.861558
Heat capacity at 298.15 K (cal/mol K): 29.739
Atomization energy at 0 K (kcal/mol): -1545.9499976701
Atomization energy at 298.15 K (kcal/mol): -1556.022772138
Atomization enthalpy at 298.15 K (kcal/mol): -1565.506943164
Atomization free energy at 298.15 K (kcal/mol): -1434.886552251