Molecule SMILES: C#CC#CC1=NCCN1
Rotational constants A, B, C (GHz): 7.85098, 0.67203, 0.62548
Dipole moment mu (Debye): 2.6854
Isotropic polarizability alpha (Bohr^3): 96.18
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1707.627
Zero-point vibrational energy (Hartree): 0.1131
Internal energy at 0 K (Hartree): -379.627042
Internal energy at 298.15 K (Hartree): -379.618692
Enthalpy at 298.15 K (Hartree): -379.617748
Free energy at 298.15 K (Hartree): -379.660499
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1587.7722175021
Atomization energy at 298.15 K (kcal/mol): -1595.8652010751
Atomization enthalpy at 298.15 K (kcal/mol): -1604.162125073
Atomization free energy at 298.15 K (kcal/mol): -1485.8936213161