Molecule SMILES: CCOCC(C)(O)CC
Rotational constants A, B, C (GHz): 3.93569, 0.70558, 0.69553
Dipole moment mu (Debye): 2.1449
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1820.7576
Zero-point vibrational energy (Hartree): 0.225484
Internal energy at 0 K (Hartree): -426.634145
Internal energy at 298.15 K (Hartree): -426.622382
Enthalpy at 298.15 K (Hartree): -426.621438
Free energy at 298.15 K (Hartree): -426.671359
Heat capacity at 298.15 K (cal/mol K): 42.591
Atomization energy at 0 K (kcal/mol): -2242.2245714351
Atomization energy at 298.15 K (kcal/mol): -2257.0613942311
Atomization enthalpy at 298.15 K (kcal/mol): -2271.288278279
Atomization free energy at 298.15 K (kcal/mol): -2075.952884196