Molecule SMILES: CC1=CCCCC11CO1
Rotational constants A, B, C (GHz): 2.38873, 1.66758, 1.10069
Dipole moment mu (Debye): 1.7272
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1160.0385
Zero-point vibrational energy (Hartree): 0.183564
Internal energy at 0 K (Hartree): -387.099153
Internal energy at 298.15 K (Hartree): -387.090771
Enthalpy at 298.15 K (Hartree): -387.089827
Free energy at 298.15 K (Hartree): -387.131812
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -2043.8733690981
Atomization energy at 298.15 K (kcal/mol): -2057.2782163561
Atomization enthalpy at 298.15 K (kcal/mol): -2069.133116384
Atomization free energy at 298.15 K (kcal/mol): -1901.7413255801