Molecule SMILES: CC(O)CC1OC2CC12
Rotational constants A, B, C (GHz): 3.87086, 0.97008, 0.89823
Dipole moment mu (Debye): 3.281
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1384.521
Zero-point vibrational energy (Hartree): 0.181888
Internal energy at 0 K (Hartree): -424.185812
Internal energy at 298.15 K (Hartree): -424.176925
Enthalpy at 298.15 K (Hartree): -424.175981
Free energy at 298.15 K (Hartree): -424.219635
Heat capacity at 298.15 K (cal/mol K): 34.388
Atomization energy at 0 K (kcal/mol): -1961.5768187661
Atomization energy at 298.15 K (kcal/mol): -1974.66414647
Atomization enthalpy at 298.15 K (kcal/mol): -1986.519046498
Atomization free energy at 298.15 K (kcal/mol): -1819.919172052