Molecule SMILES: CCC1C2CC1C(=O)O2
Rotational constants A, B, C (GHz): 3.74437, 1.07369, 1.06032
Dipole moment mu (Debye): 4.6395
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1230.1628
Zero-point vibrational energy (Hartree): 0.160665
Internal energy at 0 K (Hartree): -423.046221
Internal energy at 298.15 K (Hartree): -423.038364
Enthalpy at 298.15 K (Hartree): -423.03742
Free energy at 298.15 K (Hartree): -423.078839
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1874.3248298611
Atomization energy at 298.15 K (kcal/mol): -1886.2813863471
Atomization enthalpy at 298.15 K (kcal/mol): -1896.950294365
Atomization free energy at 298.15 K (kcal/mol): -1745.2819965741