Molecule SMILES: CCCCC1CC1CC
Rotational constants A, B, C (GHz): 4.29875, 0.53863, 0.51215
Dipole moment mu (Debye): 0.1145
Isotropic polarizability alpha (Bohr^3): 97.99
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3525
Electronic spatial extent r2 (Bohr^2): 2336.7618
Zero-point vibrational energy (Hartree): 0.250848
Internal energy at 0 K (Hartree): -353.56036
Internal energy at 298.15 K (Hartree): -353.548888
Enthalpy at 298.15 K (Hartree): -353.547944
Free energy at 298.15 K (Hartree): -353.598285
Heat capacity at 298.15 K (cal/mol K): 41.51
Atomization energy at 0 K (kcal/mol): -2468.932905482
Atomization energy at 298.15 K (kcal/mol): -2485.7306939031
Atomization enthalpy at 298.15 K (kcal/mol): -2501.143569961
Atomization free energy at 298.15 K (kcal/mol): -2290.248462714