Molecule SMILES: CCCC1=CCCCC1
Rotational constants A, B, C (GHz): 3.7848, 0.79446, 0.70831
Dipole moment mu (Debye): 0.2187
Isotropic polarizability alpha (Bohr^3): 96.35
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1736.9811
Zero-point vibrational energy (Hartree): 0.230457
Internal energy at 0 K (Hartree): -352.391324
Internal energy at 298.15 K (Hartree): -352.381548
Enthalpy at 298.15 K (Hartree): -352.380604
Free energy at 298.15 K (Hartree): -352.42653
Heat capacity at 298.15 K (cal/mol K): 37.077
Atomization energy at 0 K (kcal/mol): -2363.203914072
Atomization energy at 298.15 K (kcal/mol): -2379.2888522691
Atomization enthalpy at 298.15 K (kcal/mol): -2393.515736317
Atomization free energy at 298.15 K (kcal/mol): -2196.1842361051