Molecule SMILES: CCC(OC)C1COC1
Rotational constants A, B, C (GHz): 2.28741, 1.11827, 0.80376
Dipole moment mu (Debye): 1.0912
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1487.3168
Zero-point vibrational energy (Hartree): 0.204142
Internal energy at 0 K (Hartree): -425.394336
Internal energy at 298.15 K (Hartree): -425.383914
Enthalpy at 298.15 K (Hartree): -425.38297
Free energy at 298.15 K (Hartree): -425.430387
Heat capacity at 298.15 K (cal/mol K): 37.043
Atomization energy at 0 K (kcal/mol): -2092.0848855681
Atomization energy at 298.15 K (kcal/mol): -2105.986092445
Atomization enthalpy at 298.15 K (kcal/mol): -2119.026984483
Atomization free energy at 298.15 K (kcal/mol): -1938.454367134