Molecule SMILES: CCn1nc(nn1)C#C
Rotational constants A, B, C (GHz): 4.6293, 0.99063, 0.8622
Dipole moment mu (Debye): 3.0082
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1320.7644
Zero-point vibrational energy (Hartree): 0.112559
Internal energy at 0 K (Hartree): -412.947599
Internal energy at 298.15 K (Hartree): -412.93931
Enthalpy at 298.15 K (Hartree): -412.938366
Free energy at 298.15 K (Hartree): -412.981357
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1491.373657413
Atomization energy at 298.15 K (kcal/mol): -1499.503664017
Atomization enthalpy at 298.15 K (kcal/mol): -1507.800588015
Atomization free energy at 298.15 K (kcal/mol): -1389.067727598