Molecule SMILES: CC1OCC2(CC2O)O1
Rotational constants A, B, C (GHz): 3.57068, 1.09878, 1.01514
Dipole moment mu (Debye): 1.9483
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1247.3986
Zero-point vibrational energy (Hartree): 0.157744
Internal energy at 0 K (Hartree): -460.145034
Internal energy at 298.15 K (Hartree): -460.13614
Enthalpy at 298.15 K (Hartree): -460.135196
Free energy at 298.15 K (Hartree): -460.17915
Heat capacity at 298.15 K (cal/mol K): 33.358
Atomization energy at 0 K (kcal/mol): -1799.6550239151
Atomization energy at 298.15 K (kcal/mol): -1810.9602260591
Atomization enthalpy at 298.15 K (kcal/mol): -1821.6291340771
Atomization free energy at 298.15 K (kcal/mol): -1671.296175438