Molecule SMILES: CC1CC2CCC(C2)C1
Rotational constants A, B, C (GHz): 2.64553, 1.43284, 1.27579
Dipole moment mu (Debye): 0.1078
Isotropic polarizability alpha (Bohr^3): 90.78
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3606
Electronic spatial extent r2 (Bohr^2): 1171.2762
Zero-point vibrational energy (Hartree): 0.233683
Internal energy at 0 K (Hartree): -352.399583
Internal energy at 298.15 K (Hartree): -352.391563
Enthalpy at 298.15 K (Hartree): -352.390619
Free energy at 298.15 K (Hartree): -352.431471
Heat capacity at 298.15 K (cal/mol K): 33.859
Atomization energy at 0 K (kcal/mol): -2368.3865109031
Atomization energy at 298.15 K (kcal/mol): -2385.5733549041
Atomization enthalpy at 298.15 K (kcal/mol): -2399.800238952
Atomization free energy at 298.15 K (kcal/mol): -2199.284758074