Molecule SMILES: C#CC1NC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.17231, 1.82996, 1.20942
Dipole moment mu (Debye): 5.4441
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1022.5865
Zero-point vibrational energy (Hartree): 0.112429
Internal energy at 0 K (Hartree): -379.589168
Internal energy at 298.15 K (Hartree): -379.581261
Enthalpy at 298.15 K (Hartree): -379.580316
Free energy at 298.15 K (Hartree): -379.621756
Heat capacity at 298.15 K (cal/mol K): 29.88
Atomization energy at 0 K (kcal/mol): -1564.005941636
Atomization energy at 298.15 K (kcal/mol): -1572.376911696
Atomization enthalpy at 298.15 K (kcal/mol): -1580.673208185
Atomization free energy at 298.15 K (kcal/mol): -1461.582040129