Molecule SMILES: OCC1CCC2(CO2)C1
Rotational constants A, B, C (GHz): 4.27875, 0.89558, 0.81236
Dipole moment mu (Debye): 1.6813
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1444.1675
Zero-point vibrational energy (Hartree): 0.182617
Internal energy at 0 K (Hartree): -424.216509
Internal energy at 298.15 K (Hartree): -424.207522
Enthalpy at 298.15 K (Hartree): -424.206578
Free energy at 298.15 K (Hartree): -424.251022
Heat capacity at 298.15 K (cal/mol K): 34.004
Atomization energy at 0 K (kcal/mol): -1980.839462539
Atomization energy at 298.15 K (kcal/mol): -1993.8640393431
Atomization enthalpy at 298.15 K (kcal/mol): -2005.718939371
Atomization free energy at 298.15 K (kcal/mol): -1839.614797035