Molecule SMILES: C#CCNc1ncno1
Rotational constants A, B, C (GHz): 4.12213, 0.98559, 0.94
Dipole moment mu (Debye): 2.9904
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1243.7125
Zero-point vibrational energy (Hartree): 0.101312
Internal energy at 0 K (Hartree): -432.826986
Internal energy at 298.15 K (Hartree): -432.818976
Enthalpy at 298.15 K (Hartree): -432.818032
Free energy at 298.15 K (Hartree): -432.861012
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1427.958852891
Atomization energy at 298.15 K (kcal/mol): -1435.3753817621
Atomization enthalpy at 298.15 K (kcal/mol): -1443.079309755
Atomization free energy at 298.15 K (kcal/mol): -1332.558659621