Molecule SMILES: C#CC(CC1CN1)C#N
Rotational constants A, B, C (GHz): 2.85588, 1.04899, 0.81131
Dipole moment mu (Debye): 4.4179
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1381.1383
Zero-point vibrational energy (Hartree): 0.13494
Internal energy at 0 K (Hartree): -380.813356
Internal energy at 298.15 K (Hartree): -380.80413
Enthalpy at 298.15 K (Hartree): -380.803186
Free energy at 298.15 K (Hartree): -380.848088
Heat capacity at 298.15 K (cal/mol K): 33.163
Atomization energy at 0 K (kcal/mol): -1704.3433094141
Atomization energy at 298.15 K (kcal/mol): -1713.6637005911
Atomization enthalpy at 298.15 K (kcal/mol): -1723.146616599
Atomization free energy at 298.15 K (kcal/mol): -1589.8938254311