Molecule SMILES: OCC1COC2C(O)C12
Rotational constants A, B, C (GHz): 2.79446, 1.29322, 1.15718
Dipole moment mu (Debye): 1.1811
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1130.6343
Zero-point vibrational energy (Hartree): 0.159544
Internal energy at 0 K (Hartree): -460.130511
Internal energy at 298.15 K (Hartree): -460.121761
Enthalpy at 298.15 K (Hartree): -460.120817
Free energy at 298.15 K (Hartree): -460.164231
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -1790.5417107081
Atomization energy at 298.15 K (kcal/mol): -1801.937274148
Atomization enthalpy at 298.15 K (kcal/mol): -1812.606182166
Atomization free energy at 298.15 K (kcal/mol): -1661.934368667