Molecule SMILES: CCC12OCC1CC2=O
Rotational constants A, B, C (GHz): 2.24186, 1.70339, 1.21268
Dipole moment mu (Debye): 3.3855
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1098.3055
Zero-point vibrational energy (Hartree): 0.158011
Internal energy at 0 K (Hartree): -423.014644
Internal energy at 298.15 K (Hartree): -423.005938
Enthalpy at 298.15 K (Hartree): -423.004994
Free energy at 298.15 K (Hartree): -423.048193
Heat capacity at 298.15 K (cal/mol K): 32.404
Atomization energy at 0 K (kcal/mol): -1854.509978168
Atomization energy at 298.15 K (kcal/mol): -1865.933779513
Atomization enthalpy at 298.15 K (kcal/mol): -1876.602687531
Atomization free energy at 298.15 K (kcal/mol): -1726.0513557601