Molecule SMILES: OCC12CCC3C1OC23
Rotational constants A, B, C (GHz): 2.71017, 1.64241, 1.22873
Dipole moment mu (Debye): 1.5971
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1046.8672
Zero-point vibrational energy (Hartree): 0.160321
Internal energy at 0 K (Hartree): -422.963572
Internal energy at 298.15 K (Hartree): -422.955928
Enthalpy at 298.15 K (Hartree): -422.954984
Free energy at 298.15 K (Hartree): -422.995662
Heat capacity at 298.15 K (cal/mol K): 30.373
Atomization energy at 0 K (kcal/mol): -1822.4618385201
Atomization energy at 298.15 K (kcal/mol): -1834.552054423
Atomization enthalpy at 298.15 K (kcal/mol): -1845.220962441
Atomization free energy at 298.15 K (kcal/mol): -1693.087680481