Molecule SMILES: OCC12OC3C1COC23
Rotational constants A, B, C (GHz): 3.08034, 1.47944, 1.30879
Dipole moment mu (Debye): 2.2687
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1007.661
Zero-point vibrational energy (Hartree): 0.136284
Internal energy at 0 K (Hartree): -458.886429
Internal energy at 298.15 K (Hartree): -458.879071
Enthalpy at 298.15 K (Hartree): -458.878126
Free energy at 298.15 K (Hartree): -458.918415
Heat capacity at 298.15 K (cal/mol K): 28.713
Atomization energy at 0 K (kcal/mol): -1637.7206788841
Atomization energy at 298.15 K (kcal/mol): -1648.2126293641
Atomization enthalpy at 298.15 K (kcal/mol): -1657.694917863
Atomization free energy at 298.15 K (kcal/mol): -1521.396198009