Molecule SMILES: C1CC(=O)OCCC1=O
Rotational constants A, B, C (GHz): 3.07213, 1.29049, 0.9867
Dipole moment mu (Debye): 1.7884
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1157.6238
Zero-point vibrational energy (Hartree): 0.136681
Internal energy at 0 K (Hartree): -459.021218
Internal energy at 298.15 K (Hartree): -459.013182
Enthalpy at 298.15 K (Hartree): -459.012238
Free energy at 298.15 K (Hartree): -459.054502
Heat capacity at 298.15 K (cal/mol K): 29.799
Atomization energy at 0 K (kcal/mol): -1722.3019894851
Atomization energy at 298.15 K (kcal/mol): -1732.368488863
Atomization enthalpy at 298.15 K (kcal/mol): -1741.851404871
Atomization free energy at 298.15 K (kcal/mol): -1606.792015292