Molecule SMILES: CC1C2C1C(=O)CC2O
Rotational constants A, B, C (GHz): 1.96321, 1.71896, 1.19733
Dipole moment mu (Debye): 3.2324
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1110.8987
Zero-point vibrational energy (Hartree): 0.15906
Internal energy at 0 K (Hartree): -423.043089
Internal energy at 298.15 K (Hartree): -423.034483
Enthalpy at 298.15 K (Hartree): -423.033539
Free energy at 298.15 K (Hartree): -423.076416
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -1872.3594716731
Atomization energy at 298.15 K (kcal/mol): -1883.8460239181
Atomization enthalpy at 298.15 K (kcal/mol): -1894.5149319361
Atomization free energy at 298.15 K (kcal/mol): -1743.7615422671