Molecule SMILES: CCC1(O)C(C)OC1C
Rotational constants A, B, C (GHz): 1.86987, 1.46559, 1.15838
Dipole moment mu (Debye): 2.2696
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1254.6801
Zero-point vibrational energy (Hartree): 0.202842
Internal energy at 0 K (Hartree): -425.4221
Internal energy at 298.15 K (Hartree): -425.411491
Enthalpy at 298.15 K (Hartree): -425.410547
Free energy at 298.15 K (Hartree): -425.457187
Heat capacity at 298.15 K (cal/mol K): 39.7
Atomization energy at 0 K (kcal/mol): -2109.5070454441
Atomization energy at 298.15 K (kcal/mol): -2123.2909081381
Atomization enthalpy at 298.15 K (kcal/mol): -2136.331800176
Atomization free energy at 298.15 K (kcal/mol): -1955.271608334