Molecule SMILES: O=C1COCCC2OC12
Rotational constants A, B, C (GHz): 2.13574, 1.97827, 1.17986
Dipole moment mu (Debye): 4.1806
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1031.7165
Zero-point vibrational energy (Hartree): 0.136244
Internal energy at 0 K (Hartree): -458.943096
Internal energy at 298.15 K (Hartree): -458.935381
Enthalpy at 298.15 K (Hartree): -458.934437
Free energy at 298.15 K (Hartree): -458.975704
Heat capacity at 298.15 K (cal/mol K): 29.143
Atomization energy at 0 K (kcal/mol): -1673.2797313871
Atomization energy at 298.15 K (kcal/mol): -1683.547661154
Atomization enthalpy at 298.15 K (kcal/mol): -1693.030577162
Atomization free energy at 298.15 K (kcal/mol): -1557.34556111