Molecule SMILES: C(C#CC1CN1)C1CN1
Rotational constants A, B, C (GHz): 5.66781, 0.57849, 0.55092
Dipole moment mu (Debye): 2.0868
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 2007.0527
Zero-point vibrational energy (Hartree): 0.159905
Internal energy at 0 K (Hartree): -381.981092
Internal energy at 298.15 K (Hartree): -381.971816
Enthalpy at 298.15 K (Hartree): -381.970872
Free energy at 298.15 K (Hartree): -382.017796
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1809.256539124
Atomization energy at 298.15 K (kcal/mol): -1820.3226603391
Atomization enthalpy at 298.15 K (kcal/mol): -1830.991568357
Atomization free energy at 298.15 K (kcal/mol): -1682.673541117