Molecule SMILES: CC1(O)COC1(C)CO
Rotational constants A, B, C (GHz): 2.43911, 1.30122, 1.24725
Dipole moment mu (Debye): 3.6576
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1161.5454
Zero-point vibrational energy (Hartree): 0.179684
Internal energy at 0 K (Hartree): -461.345896
Internal energy at 298.15 K (Hartree): -461.335816
Enthalpy at 298.15 K (Hartree): -461.334871
Free energy at 298.15 K (Hartree): -461.380089
Heat capacity at 298.15 K (cal/mol K): 38.25
Atomization energy at 0 K (kcal/mol): -1925.3551167591
Atomization energy at 298.15 K (kcal/mol): -1937.693198717
Atomization enthalpy at 298.15 K (kcal/mol): -1949.547471236
Atomization free energy at 298.15 K (kcal/mol): -1783.673624703