Molecule SMILES: OC12COC3OCC1C23
Rotational constants A, B, C (GHz): 2.95117, 1.81609, 1.43827
Dipole moment mu (Debye): 2.8111
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 918.0212
Zero-point vibrational energy (Hartree): 0.137771
Internal energy at 0 K (Hartree): -458.950793
Internal energy at 298.15 K (Hartree): -458.943784
Enthalpy at 298.15 K (Hartree): -458.94284
Free energy at 298.15 K (Hartree): -458.982098
Heat capacity at 298.15 K (cal/mol K): 27.982
Atomization energy at 0 K (kcal/mol): -1678.10966816
Atomization energy at 298.15 K (kcal/mol): -1688.820619281
Atomization enthalpy at 298.15 K (kcal/mol): -1698.303535289
Atomization free energy at 298.15 K (kcal/mol): -1561.357853656