Molecule SMILES: CC(O)C1CCCCC1
Rotational constants A, B, C (GHz): 2.92024, 1.03796, 0.81705
Dipole moment mu (Debye): 1.4321
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1493.0072
Zero-point vibrational energy (Hartree): 0.230438
Internal energy at 0 K (Hartree): -389.521822
Internal energy at 298.15 K (Hartree): -389.512191
Enthalpy at 298.15 K (Hartree): -389.511247
Free energy at 298.15 K (Hartree): -389.555978
Heat capacity at 298.15 K (cal/mol K): 37.862
Atomization energy at 0 K (kcal/mol): -2308.416730791
Atomization energy at 298.15 K (kcal/mol): -2324.592030284
Atomization enthalpy at 298.15 K (kcal/mol): -2338.818914332
Atomization free energy at 298.15 K (kcal/mol): -2140.482144702