Molecule SMILES: CCC1CCC1(C)C
Rotational constants A, B, C (GHz): 2.95029, 1.40002, 1.24686
Dipole moment mu (Debye): 0.0838
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3562
Electronic spatial extent r2 (Bohr^2): 1166.8771
Zero-point vibrational energy (Hartree): 0.222531
Internal energy at 0 K (Hartree): -314.277387
Internal energy at 298.15 K (Hartree): -314.267825
Enthalpy at 298.15 K (Hartree): -314.266881
Free energy at 298.15 K (Hartree): -314.310941
Heat capacity at 298.15 K (cal/mol K): 36.658
Atomization energy at 0 K (kcal/mol): -2195.555472087
Atomization energy at 298.15 K (kcal/mol): -2210.8855169571
Atomization enthalpy at 298.15 K (kcal/mol): -2224.520032509
Atomization free energy at 298.15 K (kcal/mol): -2036.6262676571