Molecule SMILES: CCOCC1CCC1O
Rotational constants A, B, C (GHz): 3.55223, 0.74345, 0.664
Dipole moment mu (Debye): 1.4872
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1778.4155
Zero-point vibrational energy (Hartree): 0.204381
Internal energy at 0 K (Hartree): -425.406516
Internal energy at 298.15 K (Hartree): -425.396145
Enthalpy at 298.15 K (Hartree): -425.3952
Free energy at 298.15 K (Hartree): -425.44277
Heat capacity at 298.15 K (cal/mol K): 37.51
Atomization energy at 0 K (kcal/mol): -2099.7279451881
Atomization energy at 298.15 K (kcal/mol): -2113.6611550241
Atomization enthalpy at 298.15 K (kcal/mol): -2126.701419553
Atomization free energy at 298.15 K (kcal/mol): -1946.2248110811