Molecule SMILES: CC1OC2CC=CC12O
Rotational constants A, B, C (GHz): 2.24695, 1.688, 1.48222
Dipole moment mu (Debye): 2.2713
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1020.2214
Zero-point vibrational energy (Hartree): 0.15914
Internal energy at 0 K (Hartree): -423.025371
Internal energy at 298.15 K (Hartree): -423.017196
Enthalpy at 298.15 K (Hartree): -423.016251
Free energy at 298.15 K (Hartree): -423.057677
Heat capacity at 298.15 K (cal/mol K): 32.224
Atomization energy at 0 K (kcal/mol): -1861.2412672111
Atomization energy at 298.15 K (kcal/mol): -1872.998275835
Atomization enthalpy at 298.15 K (kcal/mol): -1883.666556344
Atomization free energy at 298.15 K (kcal/mol): -1732.0026511161