Molecule SMILES: CC(O)C1(C)COC1
Rotational constants A, B, C (GHz): 3.0317, 1.54533, 1.49514
Dipole moment mu (Debye): 2.4656
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 987.544
Zero-point vibrational energy (Hartree): 0.1753
Internal energy at 0 K (Hartree): -386.12003
Internal energy at 298.15 K (Hartree): -386.110879
Enthalpy at 298.15 K (Hartree): -386.109935
Free energy at 298.15 K (Hartree): -386.153681
Heat capacity at 298.15 K (cal/mol K): 33.611
Atomization energy at 0 K (kcal/mol): -1824.146072676
Atomization energy at 298.15 K (kcal/mol): -1836.178557751
Atomization enthalpy at 298.15 K (kcal/mol): -1847.441089283
Atomization free energy at 298.15 K (kcal/mol): -1691.507612819