Molecule SMILES: CC(O)C1CC1CCO
Rotational constants A, B, C (GHz): 3.02486, 0.74909, 0.66131
Dipole moment mu (Debye): 2.5474
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1776.0078
Zero-point vibrational energy (Hartree): 0.203524
Internal energy at 0 K (Hartree): -425.406886
Internal energy at 298.15 K (Hartree): -425.395882
Enthalpy at 298.15 K (Hartree): -425.394937
Free energy at 298.15 K (Hartree): -425.443756
Heat capacity at 298.15 K (cal/mol K): 39.711
Atomization energy at 0 K (kcal/mol): -2099.9601235181
Atomization energy at 298.15 K (kcal/mol): -2113.4961201571
Atomization enthalpy at 298.15 K (kcal/mol): -2126.536384686
Atomization free energy at 298.15 K (kcal/mol): -1946.8435349551