Molecule SMILES: CC1(O)CC11CCC1=O
Rotational constants A, B, C (GHz): 2.50818, 1.51685, 1.17411
Dipole moment mu (Debye): 3.2415
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1115.2267
Zero-point vibrational energy (Hartree): 0.157083
Internal energy at 0 K (Hartree): -423.028958
Internal energy at 298.15 K (Hartree): -423.020003
Enthalpy at 298.15 K (Hartree): -423.019059
Free energy at 298.15 K (Hartree): -423.062331
Heat capacity at 298.15 K (cal/mol K): 34.293
Atomization energy at 0 K (kcal/mol): -1863.4921419941
Atomization energy at 298.15 K (kcal/mol): -1874.759693598
Atomization enthalpy at 298.15 K (kcal/mol): -1885.428601616
Atomization free energy at 298.15 K (kcal/mol): -1734.9230780021