Molecule SMILES: CC(O)C(O)C1CC1
Rotational constants A, B, C (GHz): 3.20866, 1.44794, 1.08325
Dipole moment mu (Debye): 0.4312
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1132.6339
Zero-point vibrational energy (Hartree): 0.174641
Internal energy at 0 K (Hartree): -386.122227
Internal energy at 298.15 K (Hartree): -386.112528
Enthalpy at 298.15 K (Hartree): -386.111583
Free energy at 298.15 K (Hartree): -386.156839
Heat capacity at 298.15 K (cal/mol K): 35.187
Atomization energy at 0 K (kcal/mol): -1825.5247099491
Atomization energy at 298.15 K (kcal/mol): -1837.213320092
Atomization enthalpy at 298.15 K (kcal/mol): -1848.475224115
Atomization free energy at 298.15 K (kcal/mol): -1693.489286241