Molecule SMILES: C1C2C1C1C=CCCC21
Rotational constants A, B, C (GHz): 3.08206, 1.57783, 1.28957
Dipole moment mu (Debye): 0.3766
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1056.3963
Zero-point vibrational energy (Hartree): 0.186124
Internal energy at 0 K (Hartree): -349.940273
Internal energy at 298.15 K (Hartree): -349.933107
Enthalpy at 298.15 K (Hartree): -349.932162
Free energy at 298.15 K (Hartree): -349.971578
Heat capacity at 298.15 K (cal/mol K): 30.132
Atomization energy at 0 K (kcal/mol): -2080.850591941
Atomization energy at 298.15 K (kcal/mol): -2095.0191176521
Atomization enthalpy at 298.15 K (kcal/mol): -2106.873390171
Atomization free energy at 298.15 K (kcal/mol): -1938.1249249091