Molecule SMILES: CC1CCC(C)C11CO1
Rotational constants A, B, C (GHz): 1.90308, 1.73335, 1.21195
Dipole moment mu (Debye): 1.7121
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1178.2298
Zero-point vibrational energy (Hartree): 0.20592
Internal energy at 0 K (Hartree): -388.294371
Internal energy at 298.15 K (Hartree): -388.285155
Enthalpy at 298.15 K (Hartree): -388.284211
Free energy at 298.15 K (Hartree): -388.328786
Heat capacity at 298.15 K (cal/mol K): 35.853
Atomization energy at 0 K (kcal/mol): -2166.0318011461
Atomization energy at 298.15 K (kcal/mol): -2180.6904113861
Atomization enthalpy at 298.15 K (kcal/mol): -2193.731303424
Atomization free energy at 298.15 K (kcal/mol): -2011.6307016601