Molecule SMILES: CC1OC(C)C2(O)CC12
Rotational constants A, B, C (GHz): 2.44536, 1.52718, 1.13839
Dipole moment mu (Debye): 1.1714
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1161.7851
Zero-point vibrational energy (Hartree): 0.18146
Internal energy at 0 K (Hartree): -424.227777
Internal energy at 298.15 K (Hartree): -424.21864
Enthalpy at 298.15 K (Hartree): -424.217696
Free energy at 298.15 K (Hartree): -424.260905
Heat capacity at 298.15 K (cal/mol K): 35.629
Atomization energy at 0 K (kcal/mol): -1987.9102339511
Atomization energy at 298.15 K (kcal/mol): -2000.8406844051
Atomization enthalpy at 298.15 K (kcal/mol): -2012.695584433
Atomization free energy at 298.15 K (kcal/mol): -1845.8164684821