Molecule SMILES: OCCC1OC2CC12O
Rotational constants A, B, C (GHz): 3.48105, 0.886, 0.81293
Dipole moment mu (Debye): 0.7959
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1448.0327
Zero-point vibrational energy (Hartree): 0.157177
Internal energy at 0 K (Hartree): -460.102654
Internal energy at 298.15 K (Hartree): -460.093322
Enthalpy at 298.15 K (Hartree): -460.092378
Free energy at 298.15 K (Hartree): -460.13718
Heat capacity at 298.15 K (cal/mol K): 34.454
Atomization energy at 0 K (kcal/mol): -1773.0611924951
Atomization energy at 298.15 K (kcal/mol): -1784.091545697
Atomization enthalpy at 298.15 K (kcal/mol): -1794.760453715
Atomization free energy at 298.15 K (kcal/mol): -1644.959622708