Molecule SMILES: C1CC2CCCC2C1
Rotational constants A, B, C (GHz): 3.74044, 1.81226, 1.36497
Dipole moment mu (Debye): 0.1317
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2937
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3707
Electronic spatial extent r2 (Bohr^2): 980.2523
Zero-point vibrational energy (Hartree): 0.204933
Internal energy at 0 K (Hartree): -313.10836
Internal energy at 298.15 K (Hartree): -313.1013
Enthalpy at 298.15 K (Hartree): -313.100356
Free energy at 298.15 K (Hartree): -313.139786
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -2089.832128258
Atomization energy at 298.15 K (kcal/mol): -2104.955095158
Atomization enthalpy at 298.15 K (kcal/mol): -2117.4036187
Atomization free energy at 298.15 K (kcal/mol): -1942.9385464481