Molecule SMILES: OC1CC11OCCC1=O
Rotational constants A, B, C (GHz): 2.51368, 1.604, 1.17141
Dipole moment mu (Debye): 2.6845
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1062.255
Zero-point vibrational energy (Hartree): 0.135092
Internal energy at 0 K (Hartree): -458.964935
Internal energy at 298.15 K (Hartree): -458.956789
Enthalpy at 298.15 K (Hartree): -458.955845
Free energy at 298.15 K (Hartree): -458.99775
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1686.9839004381
Atomization energy at 298.15 K (kcal/mol): -1696.9813738261
Atomization enthalpy at 298.15 K (kcal/mol): -1706.4642898341
Atomization free energy at 298.15 K (kcal/mol): -1571.179624524