Molecule SMILES: CCC1CC2CC2(C)C1
Rotational constants A, B, C (GHz): 3.53472, 0.9643, 0.86939
Dipole moment mu (Debye): 0.2354
Isotropic polarizability alpha (Bohr^3): 92.58
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1494.2793
Zero-point vibrational energy (Hartree): 0.229754
Internal energy at 0 K (Hartree): -352.370274
Internal energy at 298.15 K (Hartree): -352.36073
Enthalpy at 298.15 K (Hartree): -352.359786
Free energy at 298.15 K (Hartree): -352.40442
Heat capacity at 298.15 K (cal/mol K): 37.408
Atomization energy at 0 K (kcal/mol): -2349.994849622
Atomization energy at 298.15 K (kcal/mol): -2366.2253699071
Atomization enthalpy at 298.15 K (kcal/mol): -2380.452253955
Atomization free energy at 298.15 K (kcal/mol): -2182.3100121151