Molecule SMILES: C#CCn1ncnn1
Rotational constants A, B, C (GHz): 6.03442, 1.37003, 1.2825
Dipole moment mu (Debye): 2.6169
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.2904
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 917.6343
Zero-point vibrational energy (Hartree): 0.084639
Internal energy at 0 K (Hartree): -373.643687
Internal energy at 298.15 K (Hartree): -373.63691
Enthalpy at 298.15 K (Hartree): -373.635965
Free energy at 298.15 K (Hartree): -373.675689
Heat capacity at 298.15 K (cal/mol K): 23.607
Atomization energy at 0 K (kcal/mol): -1204.856813067
Atomization energy at 298.15 K (kcal/mol): -1211.269327538
Atomization enthalpy at 298.15 K (kcal/mol): -1217.787263521
Atomization free energy at 298.15 K (kcal/mol): -1123.947057625