Molecule SMILES: O=C1CC2(CO2)CCO1
Rotational constants A, B, C (GHz): 2.97188, 1.36721, 1.05521
Dipole moment mu (Debye): 3.251
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1119.4087
Zero-point vibrational energy (Hartree): 0.136566
Internal energy at 0 K (Hartree): -458.98441
Internal energy at 298.15 K (Hartree): -458.976752
Enthalpy at 298.15 K (Hartree): -458.975808
Free energy at 298.15 K (Hartree): -459.017108
Heat capacity at 298.15 K (cal/mol K): 29.256
Atomization energy at 0 K (kcal/mol): -1699.2046382131
Atomization energy at 298.15 K (kcal/mol): -1709.508335993
Atomization enthalpy at 298.15 K (kcal/mol): -1718.991252001
Atomization free energy at 298.15 K (kcal/mol): -1583.3269437461