Molecule SMILES: CC1OC2C1CCC2=O
Rotational constants A, B, C (GHz): 2.93106, 1.43091, 1.21521
Dipole moment mu (Debye): 3.9081
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1086.5574
Zero-point vibrational energy (Hartree): 0.159939
Internal energy at 0 K (Hartree): -423.0412
Internal energy at 298.15 K (Hartree): -423.033169
Enthalpy at 298.15 K (Hartree): -423.032225
Free energy at 298.15 K (Hartree): -423.073918
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1871.1741071721
Atomization energy at 298.15 K (kcal/mol): -1883.0214770921
Atomization enthalpy at 298.15 K (kcal/mol): -1893.69038511
Atomization free energy at 298.15 K (kcal/mol): -1742.194024785