Molecule SMILES: O=CCC1COC(=O)O1
Rotational constants A, B, C (GHz): 3.7812, 0.96149, 0.82121
Dipole moment mu (Debye): 3.7512
Isotropic polarizability alpha (Bohr^3): 62.11
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1320.7565
Zero-point vibrational energy (Hartree): 0.111968
Internal energy at 0 K (Hartree): -494.955829
Internal energy at 298.15 K (Hartree): -494.947605
Enthalpy at 298.15 K (Hartree): -494.946661
Free energy at 298.15 K (Hartree): -494.99052
Heat capacity at 298.15 K (cal/mol K): 28.146
Atomization energy at 0 K (kcal/mol): -1544.9365706351
Atomization energy at 298.15 K (kcal/mol): -1553.1073653241
Atomization enthalpy at 298.15 K (kcal/mol): -1561.4042893221
Atomization free energy at 298.15 K (kcal/mol): -1443.424439705