Molecule SMILES: OC12C3OC1CCOC23
Rotational constants A, B, C (GHz): 2.60359, 1.73793, 1.60206
Dipole moment mu (Debye): 1.6988
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 921.6315
Zero-point vibrational energy (Hartree): 0.136844
Internal energy at 0 K (Hartree): -458.90637
Internal energy at 298.15 K (Hartree): -458.899092
Enthalpy at 298.15 K (Hartree): -458.898148
Free energy at 298.15 K (Hartree): -458.937772
Heat capacity at 298.15 K (cal/mol K): 28.92
Atomization energy at 0 K (kcal/mol): -1650.2338358531
Atomization energy at 298.15 K (kcal/mol): -1660.775987053
Atomization enthalpy at 298.15 K (kcal/mol): -1670.258903061
Atomization free energy at 298.15 K (kcal/mol): -1533.542889722