Molecule SMILES: C(CCO)CCOC=O
Rotational constants A, B, C (GHz): 7.84037, 0.3898, 0.38193
Dipole moment mu (Debye): 5.1699
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 2720.5049
Zero-point vibrational energy (Hartree): 0.180036
Internal energy at 0 K (Hartree): -461.381623
Internal energy at 298.15 K (Hartree): -461.37058
Enthalpy at 298.15 K (Hartree): -461.369636
Free energy at 298.15 K (Hartree): -461.420133
Heat capacity at 298.15 K (cal/mol K): 36.942
Atomization energy at 0 K (kcal/mol): -1947.7741308021
Atomization energy at 298.15 K (kcal/mol): -1959.507921593
Atomization enthalpy at 298.15 K (kcal/mol): -1971.362821621
Atomization free energy at 298.15 K (kcal/mol): -1808.8015950991