Molecule SMILES: O=COC1CC2CC2C1
Rotational constants A, B, C (GHz): 3.65287, 0.99654, 0.98818
Dipole moment mu (Debye): 4.0857
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1278.3637
Zero-point vibrational energy (Hartree): 0.16035
Internal energy at 0 K (Hartree): -423.052402
Internal energy at 298.15 K (Hartree): -423.044341
Enthalpy at 298.15 K (Hartree): -423.043397
Free energy at 298.15 K (Hartree): -423.085933
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1878.20346299
Atomization energy at 298.15 K (kcal/mol): -1890.03200764
Atomization enthalpy at 298.15 K (kcal/mol): -1900.700915658
Atomization free energy at 298.15 K (kcal/mol): -1749.73354542