Molecule SMILES: C#CCC1CN1CC#C
Rotational constants A, B, C (GHz): 2.22139, 1.26077, 1.01752
Dipole moment mu (Debye): 1.0343
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1243.772
Zero-point vibrational energy (Hartree): 0.144634
Internal energy at 0 K (Hartree): -364.702727
Internal energy at 298.15 K (Hartree): -364.693197
Enthalpy at 298.15 K (Hartree): -364.692253
Free energy at 298.15 K (Hartree): -364.737434
Heat capacity at 298.15 K (cal/mol K): 35.304
Atomization energy at 0 K (kcal/mol): -1783.526787597
Atomization energy at 298.15 K (kcal/mol): -1793.5455962911
Atomization enthalpy at 298.15 K (kcal/mol): -1803.621508304
Atomization free energy at 298.15 K (kcal/mol): -1662.6842419221