Molecule SMILES: O=C1CC2C=CCC2=C1
Rotational constants A, B, C (GHz): 4.23028, 1.27297, 1.02686
Dipole moment mu (Debye): 4.0553
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1125.344
Zero-point vibrational energy (Hartree): 0.138062
Internal energy at 0 K (Hartree): -384.735272
Internal energy at 298.15 K (Hartree): -384.728293
Enthalpy at 298.15 K (Hartree): -384.727349
Free energy at 298.15 K (Hartree): -384.766717
Heat capacity at 298.15 K (cal/mol K): 27.865
Atomization energy at 0 K (kcal/mol): -1816.2200064971
Atomization energy at 298.15 K (kcal/mol): -1826.951037906
Atomization enthalpy at 298.15 K (kcal/mol): -1836.433953914
Atomization free energy at 298.15 K (kcal/mol): -1700.068090597