Molecule SMILES: OC12CC3OCOC1C23
Rotational constants A, B, C (GHz): 3.19099, 1.64158, 1.36528
Dipole moment mu (Debye): 1.4027
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 950.7629
Zero-point vibrational energy (Hartree): 0.137506
Internal energy at 0 K (Hartree): -458.913248
Internal energy at 298.15 K (Hartree): -458.906169
Enthalpy at 298.15 K (Hartree): -458.905224
Free energy at 298.15 K (Hartree): -458.944446
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1654.5498427551
Atomization energy at 298.15 K (kcal/mol): -1665.216868246
Atomization enthalpy at 298.15 K (kcal/mol): -1674.699156745
Atomization free energy at 298.15 K (kcal/mol): -1537.730884788