Molecule SMILES: CCC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 5.91078, 1.06102, 1.00231
Dipole moment mu (Debye): 1.9242
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1235.1454
Zero-point vibrational energy (Hartree): 0.17625
Internal energy at 0 K (Hartree): -348.980009
Internal energy at 298.15 K (Hartree): -348.971687
Enthalpy at 298.15 K (Hartree): -348.970743
Free energy at 298.15 K (Hartree): -349.012996
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1872.95748775
Atomization energy at 298.15 K (kcal/mol): -1885.510805295
Atomization enthalpy at 298.15 K (kcal/mol): -1896.773336827
Atomization free energy at 298.15 K (kcal/mol): -1740.158385589