Molecule SMILES: C#CC1C2NC(C#N)C12
Rotational constants A, B, C (GHz): 2.16077, 1.85134, 1.21494
Dipole moment mu (Debye): 5.0596
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1017.8575
Zero-point vibrational energy (Hartree): 0.112411
Internal energy at 0 K (Hartree): -379.588051
Internal energy at 298.15 K (Hartree): -379.580147
Enthalpy at 298.15 K (Hartree): -379.579203
Free energy at 298.15 K (Hartree): -379.620591
Heat capacity at 298.15 K (cal/mol K): 29.92
Atomization energy at 0 K (kcal/mol): -1563.305014083
Atomization energy at 298.15 K (kcal/mol): -1571.6778666701
Atomization enthalpy at 298.15 K (kcal/mol): -1579.974790668
Atomization free energy at 298.15 K (kcal/mol): -1460.850992144