Molecule SMILES: CC1=CCCC1C#C
Rotational constants A, B, C (GHz): 3.01424, 1.86428, 1.23176
Dipole moment mu (Debye): 0.5948
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1002.2536
Zero-point vibrational energy (Hartree): 0.153276
Internal energy at 0 K (Hartree): -310.657529
Internal energy at 298.15 K (Hartree): -310.649354
Enthalpy at 298.15 K (Hartree): -310.64841
Free energy at 298.15 K (Hartree): -310.68992
Heat capacity at 298.15 K (cal/mol K): 30.878
Atomization energy at 0 K (kcal/mol): -1807.616858107
Atomization energy at 298.15 K (kcal/mol): -1818.4859414961
Atomization enthalpy at 298.15 K (kcal/mol): -1828.562481018
Atomization free energy at 298.15 K (kcal/mol): -1688.070746026