Molecule SMILES: CC1CC2COCC=C12
Rotational constants A, B, C (GHz): 3.2114, 1.3099, 1.0179
Dipole moment mu (Debye): 1.5186
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1221.4235
Zero-point vibrational energy (Hartree): 0.184205
Internal energy at 0 K (Hartree): -387.082829
Internal energy at 298.15 K (Hartree): -387.074696
Enthalpy at 298.15 K (Hartree): -387.073751
Free energy at 298.15 K (Hartree): -387.115282
Heat capacity at 298.15 K (cal/mol K): 32.183
Atomization energy at 0 K (kcal/mol): -2033.6299121821
Atomization energy at 298.15 K (kcal/mol): -2047.1910091811
Atomization enthalpy at 298.15 K (kcal/mol): -2059.0452817
Atomization free energy at 298.15 K (kcal/mol): -1891.36860181