Molecule SMILES: C#CC1NC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.66882, 0.97819, 0.88649
Dipole moment mu (Debye): 2.9556
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1266.7573
Zero-point vibrational energy (Hartree): 0.112691
Internal energy at 0 K (Hartree): -379.636931
Internal energy at 298.15 K (Hartree): -379.628726
Enthalpy at 298.15 K (Hartree): -379.627782
Free energy at 298.15 K (Hartree): -379.670205
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1593.977654003
Atomization energy at 298.15 K (kcal/mol): -1602.161626381
Atomization enthalpy at 298.15 K (kcal/mol): -1610.458550379
Atomization free energy at 298.15 K (kcal/mol): -1491.98422367