Molecule SMILES: CC1=CCC2CC2C=C1
Rotational constants A, B, C (GHz): 3.27209, 1.30919, 1.023
Dipole moment mu (Debye): 0.2104
Isotropic polarizability alpha (Bohr^3): 91.87
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1228.9142
Zero-point vibrational energy (Hartree): 0.184293
Internal energy at 0 K (Hartree): -349.961338
Internal energy at 298.15 K (Hartree): -349.953141
Enthalpy at 298.15 K (Hartree): -349.952197
Free energy at 298.15 K (Hartree): -349.993666
Heat capacity at 298.15 K (cal/mol K): 32.923
Atomization energy at 0 K (kcal/mol): -2094.0690690261
Atomization energy at 298.15 K (kcal/mol): -2107.5906329581
Atomization enthalpy at 298.15 K (kcal/mol): -2119.445532986
Atomization free energy at 298.15 K (kcal/mol): -1951.9853437011