Molecule SMILES: CCC1OCC1O
Rotational constants A, B, C (GHz): 4.27826, 2.0651, 1.56091
Dipole moment mu (Debye): 2.3085
Isotropic polarizability alpha (Bohr^3): 60.46
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 825.1635
Zero-point vibrational energy (Hartree): 0.147393
Internal energy at 0 K (Hartree): -346.833365
Internal energy at 298.15 K (Hartree): -346.825471
Enthalpy at 298.15 K (Hartree): -346.824527
Free energy at 298.15 K (Hartree): -346.865799
Heat capacity at 298.15 K (cal/mol K): 27.888
Atomization energy at 0 K (kcal/mol): -1548.4518760531
Atomization energy at 298.15 K (kcal/mol): -1558.6068542
Atomization enthalpy at 298.15 K (kcal/mol): -1568.091025226
Atomization free energy at 298.15 K (kcal/mol): -1437.54781792