Molecule SMILES: CC12CCCCC1CO2
Rotational constants A, B, C (GHz): 2.38695, 1.60738, 1.27678
Dipole moment mu (Debye): 1.6316
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1127.3586
Zero-point vibrational energy (Hartree): 0.207949
Internal energy at 0 K (Hartree): -388.300888
Internal energy at 298.15 K (Hartree): -388.292474
Enthalpy at 298.15 K (Hartree): -388.29153
Free energy at 298.15 K (Hartree): -388.333615
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -2170.1212772991
Atomization energy at 298.15 K (kcal/mol): -2185.2831497571
Atomization enthalpy at 298.15 K (kcal/mol): -2198.324041795
Atomization free energy at 298.15 K (kcal/mol): -2014.6609426211