Molecule SMILES: C#CCC1CCN=CO1
Rotational constants A, B, C (GHz): 4.10298, 1.00028, 0.84982
Dipole moment mu (Debye): 2.0755
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1340.3665
Zero-point vibrational energy (Hartree): 0.14797
Internal energy at 0 K (Hartree): -401.931105
Internal energy at 298.15 K (Hartree): -401.922615
Enthalpy at 298.15 K (Hartree): -401.921671
Free energy at 298.15 K (Hartree): -401.96467
Heat capacity at 298.15 K (cal/mol K): 31.736
Atomization energy at 0 K (kcal/mol): -1790.1601852361
Atomization energy at 298.15 K (kcal/mol): -1800.8309757811
Atomization enthalpy at 298.15 K (kcal/mol): -1810.906887794
Atomization free energy at 298.15 K (kcal/mol): -1668.3450006111