Molecule SMILES: CCC1(CC1)C2CCC2
Rotational constants A, B, C (GHz): 2.72951, 1.05958, 0.94463
Dipole moment mu (Debye): 0.15
Isotropic polarizability alpha (Bohr^3): 92.81
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1431.4347
Zero-point vibrational energy (Hartree): 0.229517
Internal energy at 0 K (Hartree): -352.335854
Internal energy at 298.15 K (Hartree): -352.326167
Enthalpy at 298.15 K (Hartree): -352.325223
Free energy at 298.15 K (Hartree): -352.370812
Heat capacity at 298.15 K (cal/mol K): 37.472
Atomization energy at 0 K (kcal/mol): -2328.395989842
Atomization energy at 298.15 K (kcal/mol): -2344.5367763401
Atomization enthalpy at 298.15 K (kcal/mol): -2358.763660388
Atomization free energy at 298.15 K (kcal/mol): -2161.2206896431