Molecule SMILES: O=CCC12CC1CO2
Rotational constants A, B, C (GHz): 5.27831, 1.25939, 1.15809
Dipole moment mu (Debye): 3.2087
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1032.9856
Zero-point vibrational energy (Hartree): 0.128927
Internal energy at 0 K (Hartree): -383.701786
Internal energy at 298.15 K (Hartree): -383.694148
Enthalpy at 298.15 K (Hartree): -383.693204
Free energy at 298.15 K (Hartree): -383.734821
Heat capacity at 298.15 K (cal/mol K): 27.437
Atomization energy at 0 K (kcal/mol): -1562.3794383081
Atomization energy at 298.15 K (kcal/mol): -1571.8071335241
Atomization enthalpy at 298.15 K (kcal/mol): -1580.697681036
Atomization free energy at 298.15 K (kcal/mol): -1456.0963564511