Molecule SMILES: CCC1CCC2(CC2)C1
Rotational constants A, B, C (GHz): 4.0412, 0.87905, 0.79874
Dipole moment mu (Debye): 0.2264
Isotropic polarizability alpha (Bohr^3): 93.15
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 1572.9184
Zero-point vibrational energy (Hartree): 0.230069
Internal energy at 0 K (Hartree): -352.368376
Internal energy at 298.15 K (Hartree): -352.358873
Enthalpy at 298.15 K (Hartree): -352.357929
Free energy at 298.15 K (Hartree): -352.403449
Heat capacity at 298.15 K (cal/mol K): 36.883
Atomization energy at 0 K (kcal/mol): -2348.8038375401
Atomization energy at 298.15 K (kcal/mol): -2365.0600856941
Atomization enthalpy at 298.15 K (kcal/mol): -2379.286969742
Atomization free energy at 298.15 K (kcal/mol): -2181.7007008761