Molecule SMILES: OC1C2CC(=O)CC12
Rotational constants A, B, C (GHz): 3.4637, 1.85159, 1.80842
Dipole moment mu (Debye): 3.5597
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 809.8996
Zero-point vibrational energy (Hartree): 0.130993
Internal energy at 0 K (Hartree): -383.754563
Internal energy at 298.15 K (Hartree): -383.747571
Enthalpy at 298.15 K (Hartree): -383.746627
Free energy at 298.15 K (Hartree): -383.785764
Heat capacity at 298.15 K (cal/mol K): 27.126
Atomization energy at 0 K (kcal/mol): -1595.4974808011
Atomization energy at 298.15 K (kcal/mol): -1605.330546831
Atomization enthalpy at 298.15 K (kcal/mol): -1614.221094343
Atomization free energy at 298.15 K (kcal/mol): -1488.063547438