Molecule SMILES: CC12C3CC1CCC23
Rotational constants A, B, C (GHz): 3.06526, 2.17177, 2.01808
Dipole moment mu (Debye): 0.3331
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 831.2607
Zero-point vibrational energy (Hartree): 0.179671
Internal energy at 0 K (Hartree): -311.861715
Internal energy at 298.15 K (Hartree): -311.854806
Enthalpy at 298.15 K (Hartree): -311.853861
Free energy at 298.15 K (Hartree): -311.892262
Heat capacity at 298.15 K (cal/mol K): 28.312
Atomization energy at 0 K (kcal/mol): -1935.402790867
Atomization energy at 298.15 K (kcal/mol): -1948.8434061381
Atomization enthalpy at 298.15 K (kcal/mol): -1960.105310161
Atomization free energy at 298.15 K (kcal/mol): -1801.3285904181