Molecule SMILES: C#CC1C2NC2C2NC12
Rotational constants A, B, C (GHz): 2.91895, 1.61268, 1.29101
Dipole moment mu (Debye): 2.9602
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1003.7392
Zero-point vibrational energy (Hartree): 0.13741
Internal energy at 0 K (Hartree): -380.775021
Internal energy at 298.15 K (Hartree): -380.767705
Enthalpy at 298.15 K (Hartree): -380.766761
Free energy at 298.15 K (Hartree): -380.806664
Heat capacity at 298.15 K (cal/mol K): 29.546
Atomization energy at 0 K (kcal/mol): -1680.287751899
Atomization energy at 298.15 K (kcal/mol): -1690.806685266
Atomization enthalpy at 298.15 K (kcal/mol): -1700.289601274
Atomization free energy at 298.15 K (kcal/mol): -1563.899892615