Molecule SMILES: C#CC12C3NC1C1C3N21
Rotational constants A, B, C (GHz): 3.53113, 1.67009, 1.46064
Dipole moment mu (Debye): 1.8551
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 903.2725
Zero-point vibrational energy (Hartree): 0.1139
Internal energy at 0 K (Hartree): -379.533356
Internal energy at 298.15 K (Hartree): -379.526946
Enthalpy at 298.15 K (Hartree): -379.526001
Free energy at 298.15 K (Hartree): -379.563984
Heat capacity at 298.15 K (cal/mol K): 26.424
Atomization energy at 0 K (kcal/mol): -1528.9834093281
Atomization energy at 298.15 K (kcal/mol): -1538.2937603611
Atomization enthalpy at 298.15 K (kcal/mol): -1546.59005685
Atomization free energy at 298.15 K (kcal/mol): -1425.329590181