Molecule SMILES: CC1OCOCCC1O
Rotational constants A, B, C (GHz): 2.27149, 1.56513, 1.19338
Dipole moment mu (Debye): 2.5619
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1135.9167
Zero-point vibrational energy (Hartree): 0.18346
Internal energy at 0 K (Hartree): -461.364073
Internal energy at 298.15 K (Hartree): -461.355201
Enthalpy at 298.15 K (Hartree): -461.354257
Free energy at 298.15 K (Hartree): -461.397525
Heat capacity at 298.15 K (cal/mol K): 34.161
Atomization energy at 0 K (kcal/mol): -1936.7613478521
Atomization energy at 298.15 K (kcal/mol): -1949.8574606821
Atomization enthalpy at 298.15 K (kcal/mol): -1961.7123607101
Atomization free energy at 298.15 K (kcal/mol): -1794.614871627