Molecule SMILES: OCC12CCC3OC1C23
Rotational constants A, B, C (GHz): 3.31377, 1.38563, 1.21875
Dipole moment mu (Debye): 2.9066
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1073.2801
Zero-point vibrational energy (Hartree): 0.160327
Internal energy at 0 K (Hartree): -422.985104
Internal energy at 298.15 K (Hartree): -422.977353
Enthalpy at 298.15 K (Hartree): -422.976408
Free energy at 298.15 K (Hartree): -423.017365
Heat capacity at 298.15 K (cal/mol K): 30.482
Atomization energy at 0 K (kcal/mol): -1835.973362308
Atomization energy at 298.15 K (kcal/mol): -1847.996434748
Atomization enthalpy at 298.15 K (kcal/mol): -1858.664715257
Atomization free energy at 298.15 K (kcal/mol): -1706.706508308