Molecule SMILES: OC1COCC(=O)C1
Rotational constants A, B, C (GHz): 3.30929, 1.76295, 1.22001
Dipole moment mu (Debye): 2.8627
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 948.6838
Zero-point vibrational energy (Hartree): 0.130537
Internal energy at 0 K (Hartree): -420.890216
Internal energy at 298.15 K (Hartree): -420.882716
Enthalpy at 298.15 K (Hartree): -420.881772
Free energy at 298.15 K (Hartree): -420.922094
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1543.9451064151
Atomization energy at 298.15 K (kcal/mol): -1553.458770364
Atomization enthalpy at 298.15 K (kcal/mol): -1562.3493178761
Atomization free energy at 298.15 K (kcal/mol): -1436.679972973