Molecule SMILES: CC(O)C(O)CC1CC1
Rotational constants A, B, C (GHz): 3.43765, 0.81255, 0.69342
Dipole moment mu (Debye): 0.1233
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1684.4839
Zero-point vibrational energy (Hartree): 0.203293
Internal energy at 0 K (Hartree): -425.411029
Internal energy at 298.15 K (Hartree): -425.400204
Enthalpy at 298.15 K (Hartree): -425.39926
Free energy at 298.15 K (Hartree): -425.447384
Heat capacity at 298.15 K (cal/mol K): 39.836
Atomization energy at 0 K (kcal/mol): -2102.559893305
Atomization energy at 298.15 K (kcal/mol): -2116.208214055
Atomization enthalpy at 298.15 K (kcal/mol): -2129.249106093
Atomization free energy at 298.15 K (kcal/mol): -1949.120137607