Molecule SMILES: CCC1CCCC=C1
Rotational constants A, B, C (GHz): 4.14545, 1.31384, 1.07234
Dipole moment mu (Debye): 0.2479
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1185.2534
Zero-point vibrational energy (Hartree): 0.202208
Internal energy at 0 K (Hartree): -313.097851
Internal energy at 298.15 K (Hartree): -313.089559
Enthalpy at 298.15 K (Hartree): -313.088615
Free energy at 298.15 K (Hartree): -313.130517
Heat capacity at 298.15 K (cal/mol K): 32.055
Atomization energy at 0 K (kcal/mol): -2083.237636177
Atomization energy at 298.15 K (kcal/mol): -2097.5875119891
Atomization enthalpy at 298.15 K (kcal/mol): -2110.036035531
Atomization free energy at 298.15 K (kcal/mol): -1937.122165527