Molecule SMILES: CC1(O)CC2(C)OCC12
Rotational constants A, B, C (GHz): 2.58526, 1.49784, 1.20358
Dipole moment mu (Debye): 1.4957
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1129.1772
Zero-point vibrational energy (Hartree): 0.180334
Internal energy at 0 K (Hartree): -424.202102
Internal energy at 298.15 K (Hartree): -424.192867
Enthalpy at 298.15 K (Hartree): -424.191923
Free energy at 298.15 K (Hartree): -424.235877
Heat capacity at 298.15 K (cal/mol K): 35.934
Atomization energy at 0 K (kcal/mol): -1971.7989403761
Atomization energy at 298.15 K (kcal/mol): -1984.667894948
Atomization enthalpy at 298.15 K (kcal/mol): -1996.522794976
Atomization free energy at 298.15 K (kcal/mol): -1830.11117323