Molecule SMILES: CCC1=CCC2CC2C1
Rotational constants A, B, C (GHz): 3.32291, 1.10033, 0.94358
Dipole moment mu (Debye): 0.265
Isotropic polarizability alpha (Bohr^3): 91.78
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1365.1768
Zero-point vibrational energy (Hartree): 0.207615
Internal energy at 0 K (Hartree): -351.170463
Internal energy at 298.15 K (Hartree): -351.161665
Enthalpy at 298.15 K (Hartree): -351.160721
Free energy at 298.15 K (Hartree): -351.204018
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -2224.954268737
Atomization energy at 298.15 K (kcal/mol): -2239.8758052481
Atomization enthalpy at 298.15 K (kcal/mol): -2252.916697286
Atomization free energy at 298.15 K (kcal/mol): -2070.2695351831