Molecule SMILES: O=CCC1CCCCO1
Rotational constants A, B, C (GHz): 3.93451, 0.86983, 0.75582
Dipole moment mu (Debye): 3.6769
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1516.4388
Zero-point vibrational energy (Hartree): 0.182928
Internal energy at 0 K (Hartree): -424.25228
Internal energy at 298.15 K (Hartree): -424.24336
Enthalpy at 298.15 K (Hartree): -424.242416
Free energy at 298.15 K (Hartree): -424.286751
Heat capacity at 298.15 K (cal/mol K): 33.16
Atomization energy at 0 K (kcal/mol): -2003.2860869781
Atomization energy at 298.15 K (kcal/mol): -2016.3527068851
Atomization enthalpy at 298.15 K (kcal/mol): -2028.207606913
Atomization free energy at 298.15 K (kcal/mol): -1862.0350660961