Molecule SMILES: CCC1=CCCC1C#C
Rotational constants A, B, C (GHz): 1.85425, 1.59852, 0.9603
Dipole moment mu (Debye): 0.5572
Isotropic polarizability alpha (Bohr^3): 90.95
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1300.871
Zero-point vibrational energy (Hartree): 0.181902
Internal energy at 0 K (Hartree): -349.944912
Internal energy at 298.15 K (Hartree): -349.935411
Enthalpy at 298.15 K (Hartree): -349.934467
Free energy at 298.15 K (Hartree): -349.979516
Heat capacity at 298.15 K (cal/mol K): 35.686
Atomization energy at 0 K (kcal/mol): -2083.761606192
Atomization energy at 298.15 K (kcal/mol): -2096.4648983881
Atomization enthalpy at 298.15 K (kcal/mol): -2108.319798416
Atomization free energy at 298.15 K (kcal/mol): -1943.106091351