Molecule SMILES: C1CCC2=C(C1)CCC2
Rotational constants A, B, C (GHz): 3.05298, 1.35977, 0.99897
Dipole moment mu (Debye): 0.1856
Isotropic polarizability alpha (Bohr^3): 91.87
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1260.9782
Zero-point vibrational energy (Hartree): 0.209713
Internal energy at 0 K (Hartree): -351.206163
Internal energy at 298.15 K (Hartree): -351.198093
Enthalpy at 298.15 K (Hartree): -351.197149
Free energy at 298.15 K (Hartree): -351.238661
Heat capacity at 298.15 K (cal/mol K): 32.385
Atomization energy at 0 K (kcal/mol): -2247.356340037
Atomization energy at 298.15 K (kcal/mol): -2262.7347031001
Atomization enthalpy at 298.15 K (kcal/mol): -2275.775595138
Atomization free energy at 298.15 K (kcal/mol): -2092.00832947