Molecule SMILES: CCC1OC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 3.23472, 1.20741, 0.93357
Dipole moment mu (Debye): 5.0432
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1217.6723
Zero-point vibrational energy (Hartree): 0.111859
Internal energy at 0 K (Hartree): -494.974478
Internal energy at 298.15 K (Hartree): -494.966294
Enthalpy at 298.15 K (Hartree): -494.96535
Free energy at 298.15 K (Hartree): -495.007998
Heat capacity at 298.15 K (cal/mol K): 29.144
Atomization energy at 0 K (kcal/mol): -1556.6389859761
Atomization energy at 298.15 K (kcal/mol): -1564.834881025
Atomization enthalpy at 298.15 K (kcal/mol): -1573.131805023
Atomization free energy at 298.15 K (kcal/mol): -1454.392042007