Molecule SMILES: CCOCC1(O)CC1C
Rotational constants A, B, C (GHz): 3.35821, 0.78097, 0.71536
Dipole moment mu (Debye): 1.9152
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1721.9414
Zero-point vibrational energy (Hartree): 0.20286
Internal energy at 0 K (Hartree): -425.409181
Internal energy at 298.15 K (Hartree): -425.398313
Enthalpy at 298.15 K (Hartree): -425.397368
Free energy at 298.15 K (Hartree): -425.445711
Heat capacity at 298.15 K (cal/mol K): 39.433
Atomization energy at 0 K (kcal/mol): -2101.400256673
Atomization energy at 298.15 K (kcal/mol): -2115.0215945361
Atomization enthalpy at 298.15 K (kcal/mol): -2128.061859065
Atomization free energy at 298.15 K (kcal/mol): -1948.07031505