Molecule SMILES: CCC1C(C)C1CC
Rotational constants A, B, C (GHz): 3.24109, 1.18071, 1.03833
Dipole moment mu (Debye): 0.0243
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1304.9732
Zero-point vibrational energy (Hartree): 0.222433
Internal energy at 0 K (Hartree): -314.270427
Internal energy at 298.15 K (Hartree): -314.260264
Enthalpy at 298.15 K (Hartree): -314.25932
Free energy at 298.15 K (Hartree): -314.305469
Heat capacity at 298.15 K (cal/mol K): 37.191
Atomization energy at 0 K (kcal/mol): -2191.188009447
Atomization energy at 298.15 K (kcal/mol): -2206.1409214081
Atomization enthalpy at 298.15 K (kcal/mol): -2219.77543696
Atomization free energy at 298.15 K (kcal/mol): -2033.1925384091