Molecule SMILES: C#CCC1CN1C1CC1
Rotational constants A, B, C (GHz): 2.31771, 1.27312, 0.89493
Dipole moment mu (Debye): 1.1865
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1331.8092
Zero-point vibrational energy (Hartree): 0.169213
Internal energy at 0 K (Hartree): -365.926787
Internal energy at 298.15 K (Hartree): -365.917536
Enthalpy at 298.15 K (Hartree): -365.916592
Free energy at 298.15 K (Hartree): -365.961554
Heat capacity at 298.15 K (cal/mol K): 34.873
Atomization energy at 0 K (kcal/mol): -1923.783834223
Atomization energy at 298.15 K (kcal/mol): -1935.754823416
Atomization enthalpy at 298.15 K (kcal/mol): -1947.016727439
Atomization free energy at 298.15 K (kcal/mol): -1789.607977316