Molecule SMILES: C#CC12C3CN1CC2N3
Rotational constants A, B, C (GHz): 2.96917, 1.52828, 1.50662
Dipole moment mu (Debye): 1.7187
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 968.2907
Zero-point vibrational energy (Hartree): 0.137444
Internal energy at 0 K (Hartree): -380.75238
Internal energy at 298.15 K (Hartree): -380.745306
Enthalpy at 298.15 K (Hartree): -380.744362
Free energy at 298.15 K (Hartree): -380.783591
Heat capacity at 298.15 K (cal/mol K): 28.946
Atomization energy at 0 K (kcal/mol): -1666.0803206301
Atomization energy at 298.15 K (kcal/mol): -1676.7511111751
Atomization enthalpy at 298.15 K (kcal/mol): -1686.234027183
Atomization free energy at 298.15 K (kcal/mol): -1549.4213774581