Molecule SMILES: C1COCCC(=O)OC1
Rotational constants A, B, C (GHz): 2.24072, 1.64735, 1.15311
Dipole moment mu (Debye): 3.152
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1101.8681
Zero-point vibrational energy (Hartree): 0.161076
Internal energy at 0 K (Hartree): -460.191091
Internal energy at 298.15 K (Hartree): -460.183023
Enthalpy at 298.15 K (Hartree): -460.182079
Free energy at 298.15 K (Hartree): -460.223869
Heat capacity at 298.15 K (cal/mol K): 30.886
Atomization energy at 0 K (kcal/mol): -1828.556205928
Atomization energy at 298.15 K (kcal/mol): -1840.379730506
Atomization enthalpy at 298.15 K (kcal/mol): -1851.048638524
Atomization free energy at 298.15 K (kcal/mol): -1699.357750409