Molecule SMILES: C1CC2C=CCC2=C1
Rotational constants A, B, C (GHz): 4.27359, 1.99309, 1.45569
Dipole moment mu (Debye): 0.1725
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 876.9953
Zero-point vibrational energy (Hartree): 0.156876
Internal energy at 0 K (Hartree): -310.689767
Internal energy at 298.15 K (Hartree): -310.683392
Enthalpy at 298.15 K (Hartree): -310.682448
Free energy at 298.15 K (Hartree): -310.720001
Heat capacity at 298.15 K (cal/mol K): 26.066
Atomization energy at 0 K (kcal/mol): -1827.846493249
Atomization energy at 298.15 K (kcal/mol): -1839.8450928381
Atomization enthalpy at 298.15 K (kcal/mol): -1849.92163236
Atomization free energy at 298.15 K (kcal/mol): -1706.9468442551