Molecule SMILES: CCOCC1C(O)C1O
Rotational constants A, B, C (GHz): 3.55151, 0.7299, 0.69179
Dipole moment mu (Debye): 2.2689
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1729.3429
Zero-point vibrational energy (Hartree): 0.179975
Internal energy at 0 K (Hartree): -461.322928
Internal energy at 298.15 K (Hartree): -461.312467
Enthalpy at 298.15 K (Hartree): -461.311523
Free energy at 298.15 K (Hartree): -461.359602
Heat capacity at 298.15 K (cal/mol K): 37.322
Atomization energy at 0 K (kcal/mol): -1910.9424900471
Atomization energy at 298.15 K (kcal/mol): -1923.0414910761
Atomization enthalpy at 298.15 K (kcal/mol): -1934.8963911041
Atomization free energy at 298.15 K (kcal/mol): -1770.8178478201