Molecule SMILES: C#CCNC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.57926, 1.16543, 0.99064
Dipole moment mu (Debye): 4.4368
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1242.356
Zero-point vibrational energy (Hartree): 0.13446
Internal energy at 0 K (Hartree): -380.816922
Internal energy at 298.15 K (Hartree): -380.807658
Enthalpy at 298.15 K (Hartree): -380.806714
Free energy at 298.15 K (Hartree): -380.851687
Heat capacity at 298.15 K (cal/mol K): 34.041
Atomization energy at 0 K (kcal/mol): -1706.581006508
Atomization energy at 298.15 K (kcal/mol): -1715.8775523431
Atomization enthalpy at 298.15 K (kcal/mol): -1725.360468351
Atomization free energy at 298.15 K (kcal/mol): -1592.1522303221