Molecule SMILES: OCC1CCOCO1
Rotational constants A, B, C (GHz): 4.36752, 1.42089, 1.14184
Dipole moment mu (Debye): 1.7309
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.349
Electronic spatial extent r2 (Bohr^2): 1034.8976
Zero-point vibrational energy (Hartree): 0.15557
Internal energy at 0 K (Hartree): -422.075352
Internal energy at 298.15 K (Hartree): -422.067841
Enthalpy at 298.15 K (Hartree): -422.066897
Free energy at 298.15 K (Hartree): -422.107175
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1659.7769927251
Atomization energy at 298.15 K (kcal/mol): -1671.0608595631
Atomization enthalpy at 298.15 K (kcal/mol): -1681.137399085
Atomization free energy at 298.15 K (kcal/mol): -1539.1063845161