Molecule SMILES: CCCC1C(C)C1C
Rotational constants A, B, C (GHz): 3.16786, 1.08993, 0.9833
Dipole moment mu (Debye): 0.0594
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1368.1316
Zero-point vibrational energy (Hartree): 0.22227
Internal energy at 0 K (Hartree): -314.270934
Internal energy at 298.15 K (Hartree): -314.260681
Enthalpy at 298.15 K (Hartree): -314.259737
Free energy at 298.15 K (Hartree): -314.306142
Heat capacity at 298.15 K (cal/mol K): 37.283
Atomization energy at 0 K (kcal/mol): -2191.50615651
Atomization energy at 298.15 K (kcal/mol): -2206.402592661
Atomization enthalpy at 298.15 K (kcal/mol): -2220.037108213
Atomization free energy at 298.15 K (kcal/mol): -2033.6148519661