Molecule SMILES: CC1CCC2(CO2)C1
Rotational constants A, B, C (GHz): 4.35281, 1.42093, 1.22049
Dipole moment mu (Debye): 1.8806
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1056.6234
Zero-point vibrational energy (Hartree): 0.177612
Internal energy at 0 K (Hartree): -349.007639
Internal energy at 298.15 K (Hartree): -348.999781
Enthalpy at 298.15 K (Hartree): -348.998837
Free energy at 298.15 K (Hartree): -349.040119
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1890.29556142
Atomization energy at 298.15 K (kcal/mol): -1903.1400431411
Atomization enthalpy at 298.15 K (kcal/mol): -1914.402574673
Atomization free energy at 298.15 K (kcal/mol): -1757.1783121961