Molecule SMILES: CC1C2C1C(=O)OC2C
Rotational constants A, B, C (GHz): 2.07332, 1.78008, 1.24753
Dipole moment mu (Debye): 4.4964
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1090.7528
Zero-point vibrational energy (Hartree): 0.159742
Internal energy at 0 K (Hartree): -423.072341
Internal energy at 298.15 K (Hartree): -423.064004
Enthalpy at 298.15 K (Hartree): -423.06306
Free energy at 298.15 K (Hartree): -423.105093
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -1890.7153649411
Atomization energy at 298.15 K (kcal/mol): -1902.3707171071
Atomization enthalpy at 298.15 K (kcal/mol): -1913.0396251251
Atomization free energy at 298.15 K (kcal/mol): -1761.7566178601