Molecule SMILES: C1C2CC=C3C=CCC123
Rotational constants A, B, C (GHz): 3.15413, 1.7625, 1.2986
Dipole moment mu (Debye): 0.5706
Isotropic polarizability alpha (Bohr^3): 89.29
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1002.5794
Zero-point vibrational energy (Hartree): 0.162259
Internal energy at 0 K (Hartree): -348.765701
Internal energy at 298.15 K (Hartree): -348.758917
Enthalpy at 298.15 K (Hartree): -348.757973
Free energy at 298.15 K (Hartree): -348.796425
Heat capacity at 298.15 K (cal/mol K): 28.745
Atomization energy at 0 K (kcal/mol): -1971.647710707
Atomization energy at 298.15 K (kcal/mol): -1984.2788393681
Atomization enthalpy at 298.15 K (kcal/mol): -1994.947747386
Atomization free energy at 298.15 K (kcal/mol): -1841.9284227181