Molecule SMILES: CCCC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 5.45057, 0.6638, 0.64276
Dipole moment mu (Debye): 1.9512
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1838.6677
Zero-point vibrational energy (Hartree): 0.204659
Internal energy at 0 K (Hartree): -388.268455
Internal energy at 298.15 K (Hartree): -388.258788
Enthalpy at 298.15 K (Hartree): -388.257844
Free energy at 298.15 K (Hartree): -388.30363
Heat capacity at 298.15 K (cal/mol K): 36.192
Atomization energy at 0 K (kcal/mol): -2149.7692779021
Atomization energy at 298.15 K (kcal/mol): -2164.1448815831
Atomization enthalpy at 298.15 K (kcal/mol): -2177.185773621
Atomization free energy at 298.15 K (kcal/mol): -1995.8450852561