Molecule SMILES: C1C=C2CCCC3C1C23
Rotational constants A, B, C (GHz): 2.85575, 1.82591, 1.46976
Dipole moment mu (Debye): 0.5242
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 983.6464
Zero-point vibrational energy (Hartree): 0.186966
Internal energy at 0 K (Hartree): -349.951773
Internal energy at 298.15 K (Hartree): -349.944906
Enthalpy at 298.15 K (Hartree): -349.943962
Free energy at 298.15 K (Hartree): -349.982535
Heat capacity at 298.15 K (cal/mol K): 29.497
Atomization energy at 0 K (kcal/mol): -2088.066945441
Atomization energy at 298.15 K (kcal/mol): -2102.4230963431
Atomization enthalpy at 298.15 K (kcal/mol): -2114.277996371
Atomization free energy at 298.15 K (kcal/mol): -1945.000541022