Molecule SMILES: C#CC12NC3CC1NC23
Rotational constants A, B, C (GHz): 3.36425, 1.59534, 1.37712
Dipole moment mu (Debye): 1.5914
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 964.4287
Zero-point vibrational energy (Hartree): 0.13841
Internal energy at 0 K (Hartree): -380.770384
Internal energy at 298.15 K (Hartree): -380.763606
Enthalpy at 298.15 K (Hartree): -380.762662
Free energy at 298.15 K (Hartree): -380.801292
Heat capacity at 298.15 K (cal/mol K): 28.366
Atomization energy at 0 K (kcal/mol): -1677.377992666
Atomization energy at 298.15 K (kcal/mol): -1688.234525875
Atomization enthalpy at 298.15 K (kcal/mol): -1697.717441883
Atomization free energy at 298.15 K (kcal/mol): -1560.528914267