Molecule SMILES: C1C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.93266, 3.93149, 2.79415
Dipole moment mu (Debye): 0.1978
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3468
Electronic spatial extent r2 (Bohr^2): 584.9857
Zero-point vibrational energy (Hartree): 0.151502
Internal energy at 0 K (Hartree): -272.542369
Internal energy at 298.15 K (Hartree): -272.537156
Enthalpy at 298.15 K (Hartree): -272.536212
Free energy at 298.15 K (Hartree): -272.57088
Heat capacity at 298.15 K (cal/mol K): 22.08
Atomization energy at 0 K (kcal/mol): -1639.200972615
Atomization energy at 298.15 K (kcal/mol): -1651.039557409
Atomization enthalpy at 298.15 K (kcal/mol): -1660.523728435
Atomization free energy at 298.15 K (kcal/mol): -1526.347244019