Molecule SMILES: CC1(O)C2C3OCC1C23
Rotational constants A, B, C (GHz): 2.85692, 1.71501, 1.51382
Dipole moment mu (Debye): 1.3594
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 952.6032
Zero-point vibrational energy (Hartree): 0.159658
Internal energy at 0 K (Hartree): -422.993018
Internal energy at 298.15 K (Hartree): -422.985444
Enthalpy at 298.15 K (Hartree): -422.9845
Free energy at 298.15 K (Hartree): -423.024369
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1840.9394685341
Atomization energy at 298.15 K (kcal/mol): -1853.0736100671
Atomization enthalpy at 298.15 K (kcal/mol): -1863.742518085
Atomization free energy at 298.15 K (kcal/mol): -1711.1015813441