Molecule SMILES: C1C2C3CCCC=C1C23
Rotational constants A, B, C (GHz): 2.88193, 1.77004, 1.38047
Dipole moment mu (Debye): 0.5416
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1010.0774
Zero-point vibrational energy (Hartree): 0.185957
Internal energy at 0 K (Hartree): -349.912499
Internal energy at 298.15 K (Hartree): -349.905374
Enthalpy at 298.15 K (Hartree): -349.90443
Free energy at 298.15 K (Hartree): -349.943488
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -2063.4221569751
Atomization energy at 298.15 K (kcal/mol): -2077.6164105551
Atomization enthalpy at 298.15 K (kcal/mol): -2089.471310583
Atomization free energy at 298.15 K (kcal/mol): -1920.4981970991