Molecule SMILES: O=C1CCC2CC1CO2
Rotational constants A, B, C (GHz): 2.63627, 1.71925, 1.41906
Dipole moment mu (Debye): 2.0086
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 980.8149
Zero-point vibrational energy (Hartree): 0.162448
Internal energy at 0 K (Hartree): -423.067725
Internal energy at 298.15 K (Hartree): -423.060526
Enthalpy at 298.15 K (Hartree): -423.059582
Free energy at 298.15 K (Hartree): -423.099323
Heat capacity at 298.15 K (cal/mol K): 28.835
Atomization energy at 0 K (kcal/mol): -1887.8187833971
Atomization energy at 298.15 K (kcal/mol): -1900.188240805
Atomization enthalpy at 298.15 K (kcal/mol): -1910.857148823
Atomization free energy at 298.15 K (kcal/mol): -1758.1358909301