Molecule SMILES: OC1CCC2(CO2)CC1
Rotational constants A, B, C (GHz): 3.48333, 1.13004, 0.98716
Dipole moment mu (Debye): 2.6116
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1253.6781
Zero-point vibrational energy (Hartree): 0.183628
Internal energy at 0 K (Hartree): -424.228369
Internal energy at 298.15 K (Hartree): -424.219947
Enthalpy at 298.15 K (Hartree): -424.219003
Free energy at 298.15 K (Hartree): -424.261094
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1988.2817192791
Atomization energy at 298.15 K (kcal/mol): -2001.6608386681
Atomization enthalpy at 298.15 K (kcal/mol): -2013.515738696
Atomization free energy at 298.15 K (kcal/mol): -1845.935067683