Molecule SMILES: CC1CC2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.33389, 1.9745, 1.36115
Dipole moment mu (Debye): 3.4553
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 998.9944
Zero-point vibrational energy (Hartree): 0.160852
Internal energy at 0 K (Hartree): -385.900579
Internal energy at 298.15 K (Hartree): -385.893129
Enthalpy at 298.15 K (Hartree): -385.892185
Free energy at 298.15 K (Hartree): -385.932343
Heat capacity at 298.15 K (cal/mol K): 29.945
Atomization energy at 0 K (kcal/mol): -1919.6090168461
Atomization energy at 298.15 K (kcal/mol): -1931.8215970041
Atomization enthalpy at 298.15 K (kcal/mol): -1942.490505022
Atomization free energy at 298.15 K (kcal/mol): -1790.2863145451