Molecule SMILES: C1CCOC(=O)OC1
Rotational constants A, B, C (GHz): 3.36003, 2.0551, 1.51989
Dipole moment mu (Debye): 5.1456
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 845.6226
Zero-point vibrational energy (Hartree): 0.132289
Internal energy at 0 K (Hartree): -420.915622
Internal energy at 298.15 K (Hartree): -420.90852
Enthalpy at 298.15 K (Hartree): -420.907576
Free energy at 298.15 K (Hartree): -420.947574
Heat capacity at 298.15 K (cal/mol K): 26.069
Atomization energy at 0 K (kcal/mol): -1559.887600069
Atomization energy at 298.15 K (kcal/mol): -1569.6510126
Atomization enthalpy at 298.15 K (kcal/mol): -1578.541560112
Atomization free energy at 298.15 K (kcal/mol): -1452.668902293