Molecule SMILES: CC1=CCC2CCC2C1
Rotational constants A, B, C (GHz): 2.64021, 1.42918, 1.18658
Dipole moment mu (Debye): 0.3074
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1184.4888
Zero-point vibrational energy (Hartree): 0.207804
Internal energy at 0 K (Hartree): -351.17098
Internal energy at 298.15 K (Hartree): -351.162418
Enthalpy at 298.15 K (Hartree): -351.161473
Free energy at 298.15 K (Hartree): -351.204491
Heat capacity at 298.15 K (cal/mol K): 33.746
Atomization energy at 0 K (kcal/mol): -2225.27869089
Atomization energy at 298.15 K (kcal/mol): -2240.3483195251
Atomization enthalpy at 298.15 K (kcal/mol): -2253.388584054
Atomization free energy at 298.15 K (kcal/mol): -2070.5663469401