Molecule SMILES: O=C1CC2C3OC(C1)C23
Rotational constants A, B, C (GHz): 3.35752, 1.59288, 1.31524
Dipole moment mu (Debye): 3.0159
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 967.6082
Zero-point vibrational energy (Hartree): 0.137292
Internal energy at 0 K (Hartree): -421.814228
Internal energy at 298.15 K (Hartree): -421.807314
Enthalpy at 298.15 K (Hartree): -421.80637
Free energy at 298.15 K (Hartree): -421.846409
Heat capacity at 298.15 K (cal/mol K): 27.476
Atomization energy at 0 K (kcal/mol): -1729.0897543381
Atomization energy at 298.15 K (kcal/mol): -1739.860946323
Atomization enthalpy at 298.15 K (kcal/mol): -1749.343862331
Atomization free energy at 298.15 K (kcal/mol): -1613.1436613901