Molecule SMILES: C#CC1(CCCN1)C#N
Rotational constants A, B, C (GHz): 2.24301, 1.53318, 1.19223
Dipole moment mu (Debye): 4.6058
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1098.9378
Zero-point vibrational energy (Hartree): 0.136472
Internal energy at 0 K (Hartree): -380.844352
Internal energy at 298.15 K (Hartree): -380.835531
Enthalpy at 298.15 K (Hartree): -380.834587
Free energy at 298.15 K (Hartree): -380.87914
Heat capacity at 298.15 K (cal/mol K): 32.152
Atomization energy at 0 K (kcal/mol): -1723.7935783781
Atomization energy at 298.15 K (kcal/mol): -1733.3681107001
Atomization enthalpy at 298.15 K (kcal/mol): -1742.851026708
Atomization free energy at 298.15 K (kcal/mol): -1609.3792348991