Molecule SMILES: COC(=O)CCOC=O
Rotational constants A, B, C (GHz): 6.84822, 0.54944, 0.52662
Dipole moment mu (Debye): 4.1456
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 2003.3496
Zero-point vibrational energy (Hartree): 0.132939
Internal energy at 0 K (Hartree): -496.152797
Internal energy at 298.15 K (Hartree): -496.142569
Enthalpy at 298.15 K (Hartree): -496.141625
Free energy at 298.15 K (Hartree): -496.190848
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1668.1931434331
Atomization energy at 298.15 K (kcal/mol): -1676.8835155741
Atomization enthalpy at 298.15 K (kcal/mol): -1686.366431582
Atomization free energy at 298.15 K (kcal/mol): -1555.4184809711