Molecule SMILES: CC(C)C1CCC1C
Rotational constants A, B, C (GHz): 2.941, 1.51036, 1.16422
Dipole moment mu (Debye): 0.062
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3562
Electronic spatial extent r2 (Bohr^2): 1165.303
Zero-point vibrational energy (Hartree): 0.222938
Internal energy at 0 K (Hartree): -314.27398
Internal energy at 298.15 K (Hartree): -314.264494
Enthalpy at 298.15 K (Hartree): -314.263549
Free energy at 298.15 K (Hartree): -314.307511
Heat capacity at 298.15 K (cal/mol K): 36.225
Atomization energy at 0 K (kcal/mol): -2193.417548924
Atomization energy at 298.15 K (kcal/mol): -2208.7952844781
Atomization enthalpy at 298.15 K (kcal/mol): -2222.429172521
Atomization free energy at 298.15 K (kcal/mol): -2034.473911787