Molecule SMILES: CCCC1C2CC1C2=O
Rotational constants A, B, C (GHz): 4.52724, 0.79567, 0.76349
Dipole moment mu (Debye): 3.2188
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1575.8413
Zero-point vibrational energy (Hartree): 0.182407
Internal energy at 0 K (Hartree): -387.060725
Internal energy at 298.15 K (Hartree): -387.051795
Enthalpy at 298.15 K (Hartree): -387.050851
Free energy at 298.15 K (Hartree): -387.095087
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -2019.7594532461
Atomization energy at 298.15 K (kcal/mol): -2032.8204255721
Atomization enthalpy at 298.15 K (kcal/mol): -2044.6753256
Atomization free energy at 298.15 K (kcal/mol): -1878.6960575551