Molecule SMILES: CC1CCC=CC1C
Rotational constants A, B, C (GHz): 2.73991, 1.97337, 1.35092
Dipole moment mu (Debye): 0.1952
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1015.0169
Zero-point vibrational energy (Hartree): 0.201857
Internal energy at 0 K (Hartree): -313.097911
Internal energy at 298.15 K (Hartree): -313.089645
Enthalpy at 298.15 K (Hartree): -313.088701
Free energy at 298.15 K (Hartree): -313.129931
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -2083.275286717
Atomization energy at 298.15 K (kcal/mol): -2097.6414777631
Atomization enthalpy at 298.15 K (kcal/mol): -2110.090001305
Atomization free energy at 298.15 K (kcal/mol): -1936.754445253