Molecule SMILES: CC12CCCC1CO2
Rotational constants A, B, C (GHz): 2.93841, 2.22326, 1.77458
Dipole moment mu (Debye): 1.6476
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 860.1047
Zero-point vibrational energy (Hartree): 0.178645
Internal energy at 0 K (Hartree): -349.015637
Internal energy at 298.15 K (Hartree): -349.008271
Enthalpy at 298.15 K (Hartree): -349.007326
Free energy at 298.15 K (Hartree): -349.046791
Heat capacity at 298.15 K (cal/mol K): 29.344
Atomization energy at 0 K (kcal/mol): -1895.3143784021
Atomization energy at 298.15 K (kcal/mol): -1908.467594551
Atomization enthalpy at 298.15 K (kcal/mol): -1919.729498574
Atomization free energy at 298.15 K (kcal/mol): -1761.365052244