Molecule SMILES: CCC1=CCCC1
Rotational constants A, B, C (GHz): 5.53463, 1.71623, 1.46982
Dipole moment mu (Debye): 0.2141
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 906.8307
Zero-point vibrational energy (Hartree): 0.172856
Internal energy at 0 K (Hartree): -273.809498
Internal energy at 298.15 K (Hartree): -273.80199
Enthalpy at 298.15 K (Hartree): -273.801046
Free energy at 298.15 K (Hartree): -273.841287
Heat capacity at 298.15 K (cal/mol K): 27.74
Atomization energy at 0 K (kcal/mol): -1806.484204362
Atomization energy at 298.15 K (kcal/mol): -1818.659761489
Atomization enthalpy at 298.15 K (kcal/mol): -1829.329924525
Atomization free energy at 298.15 K (kcal/mol): -1682.3164884961