Molecule SMILES: CC1C(O)C11CCCC1
Rotational constants A, B, C (GHz): 2.68118, 1.16483, 1.13601
Dipole moment mu (Debye): 1.2162
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1267.4941
Zero-point vibrational energy (Hartree): 0.206396
Internal energy at 0 K (Hartree): -388.294471
Internal energy at 298.15 K (Hartree): -388.285062
Enthalpy at 298.15 K (Hartree): -388.284117
Free energy at 298.15 K (Hartree): -388.328683
Heat capacity at 298.15 K (cal/mol K): 36.157
Atomization energy at 0 K (kcal/mol): -2166.094552046
Atomization energy at 298.15 K (kcal/mol): -2180.632053049
Atomization enthalpy at 298.15 K (kcal/mol): -2193.672317578
Atomization free energy at 298.15 K (kcal/mol): -2011.566068233