Molecule SMILES: CC(C)C(O)C1COC1
Rotational constants A, B, C (GHz): 2.89505, 0.94657, 0.87938
Dipole moment mu (Debye): 2.529
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1465.1105
Zero-point vibrational energy (Hartree): 0.204288
Internal energy at 0 K (Hartree): -425.405058
Internal energy at 298.15 K (Hartree): -425.394647
Enthalpy at 298.15 K (Hartree): -425.393702
Free energy at 298.15 K (Hartree): -425.441038
Heat capacity at 298.15 K (cal/mol K): 37.908
Atomization energy at 0 K (kcal/mol): -2098.8130370661
Atomization energy at 298.15 K (kcal/mol): -2112.7211465421
Atomization enthalpy at 298.15 K (kcal/mol): -2125.7614110711
Atomization free energy at 298.15 K (kcal/mol): -1945.137965493