Molecule SMILES: O=C1CC2CC1CCO2
Rotational constants A, B, C (GHz): 2.53613, 1.72522, 1.53014
Dipole moment mu (Debye): 1.8419
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 961.8388
Zero-point vibrational energy (Hartree): 0.162323
Internal energy at 0 K (Hartree): -423.064611
Internal energy at 298.15 K (Hartree): -423.057571
Enthalpy at 298.15 K (Hartree): -423.056627
Free energy at 298.15 K (Hartree): -423.095854
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1885.8647203711
Atomization energy at 298.15 K (kcal/mol): -1898.3339517101
Atomization enthalpy at 298.15 K (kcal/mol): -1909.002859728
Atomization free energy at 298.15 K (kcal/mol): -1755.959062209