Molecule SMILES: CCCC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.77139, 1.00229, 0.87049
Dipole moment mu (Debye): 3.2129
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1442.0695
Zero-point vibrational energy (Hartree): 0.181831
Internal energy at 0 K (Hartree): -387.088612
Internal energy at 298.15 K (Hartree): -387.07946
Enthalpy at 298.15 K (Hartree): -387.078516
Free energy at 298.15 K (Hartree): -387.12348
Heat capacity at 298.15 K (cal/mol K): 34.184
Atomization energy at 0 K (kcal/mol): -2037.2587967291
Atomization energy at 298.15 K (kcal/mol): -2050.1804620571
Atomization enthalpy at 298.15 K (kcal/mol): -2062.035362085
Atomization free energy at 298.15 K (kcal/mol): -1896.512920592