Molecule SMILES: OC1CCC2(CO2)C1
Rotational constants A, B, C (GHz): 4.44492, 1.43787, 1.23138
Dipole moment mu (Debye): 2.7787
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1001.2533
Zero-point vibrational energy (Hartree): 0.154083
Internal energy at 0 K (Hartree): -384.930645
Internal energy at 298.15 K (Hartree): -384.923051
Enthalpy at 298.15 K (Hartree): -384.922106
Free energy at 298.15 K (Hartree): -384.962846
Heat capacity at 298.15 K (cal/mol K): 29.21
Atomization energy at 0 K (kcal/mol): -1705.6479006251
Atomization energy at 298.15 K (kcal/mol): -1716.880311725
Atomization enthalpy at 298.15 K (kcal/mol): -1726.956223738
Atomization free energy at 298.15 K (kcal/mol): -1585.4705144901