Molecule SMILES: O=C1CCCC2(CO2)C1
Rotational constants A, B, C (GHz): 2.65354, 1.45805, 1.09777
Dipole moment mu (Debye): 3.861
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1133.9694
Zero-point vibrational energy (Hartree): 0.1599
Internal energy at 0 K (Hartree): -423.046536
Internal energy at 298.15 K (Hartree): -423.038557
Enthalpy at 298.15 K (Hartree): -423.037612
Free energy at 298.15 K (Hartree): -423.079226
Heat capacity at 298.15 K (cal/mol K): 31.076
Atomization energy at 0 K (kcal/mol): -1874.5224951961
Atomization energy at 298.15 K (kcal/mol): -1886.4024955841
Atomization enthalpy at 298.15 K (kcal/mol): -1897.070776093
Atomization free energy at 298.15 K (kcal/mol): -1745.524842557