Molecule SMILES: O=C1CC(CC2CC2)O1
Rotational constants A, B, C (GHz): 5.2804, 0.7564, 0.72701
Dipole moment mu (Debye): 4.0843
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1578.153
Zero-point vibrational energy (Hartree): 0.159239
Internal energy at 0 K (Hartree): -423.045043
Internal energy at 298.15 K (Hartree): -423.03652
Enthalpy at 298.15 K (Hartree): -423.035576
Free energy at 298.15 K (Hartree): -423.079271
Heat capacity at 298.15 K (cal/mol K): 31.586
Atomization energy at 0 K (kcal/mol): -1873.5856242591
Atomization energy at 298.15 K (kcal/mol): -1885.124259751
Atomization enthalpy at 298.15 K (kcal/mol): -1895.793167769
Atomization free energy at 298.15 K (kcal/mol): -1745.553080462