Molecule SMILES: CCC1OCC1OC
Rotational constants A, B, C (GHz): 3.61078, 1.34318, 1.07129
Dipole moment mu (Debye): 2.0995
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1170.5912
Zero-point vibrational energy (Hartree): 0.175543
Internal energy at 0 K (Hartree): -386.113405
Internal energy at 298.15 K (Hartree): -386.104212
Enthalpy at 298.15 K (Hartree): -386.103268
Free energy at 298.15 K (Hartree): -386.147915
Heat capacity at 298.15 K (cal/mol K): 32.241
Atomization energy at 0 K (kcal/mol): -1819.9888255511
Atomization energy at 298.15 K (kcal/mol): -1831.994955248
Atomization enthalpy at 298.15 K (kcal/mol): -1843.25748678
Atomization free energy at 298.15 K (kcal/mol): -1687.889395925