Molecule SMILES: C1CC11CC2CCC2=C1
Rotational constants A, B, C (GHz): 4.29203, 1.16234, 1.03568
Dipole moment mu (Debye): 0.4787
Isotropic polarizability alpha (Bohr^3): 91.5
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1230.2293
Zero-point vibrational energy (Hartree): 0.184261
Internal energy at 0 K (Hartree): -349.927235
Internal energy at 298.15 K (Hartree): -349.919539
Enthalpy at 298.15 K (Hartree): -349.918595
Free energy at 298.15 K (Hartree): -349.959232
Heat capacity at 298.15 K (cal/mol K): 31.612
Atomization energy at 0 K (kcal/mol): -2072.669129599
Atomization energy at 298.15 K (kcal/mol): -2086.5050755401
Atomization enthalpy at 298.15 K (kcal/mol): -2098.359975568
Atomization free energy at 298.15 K (kcal/mol): -1930.377698795