Molecule SMILES: C#CC1C2C3NC3CN12
Rotational constants A, B, C (GHz): 2.75496, 1.69045, 1.45811
Dipole moment mu (Debye): 2.4563
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 957.34
Zero-point vibrational energy (Hartree): 0.137064
Internal energy at 0 K (Hartree): -380.773167
Internal energy at 298.15 K (Hartree): -380.765857
Enthalpy at 298.15 K (Hartree): -380.764913
Free energy at 298.15 K (Hartree): -380.804673
Heat capacity at 298.15 K (cal/mol K): 29.444
Atomization energy at 0 K (kcal/mol): -1679.124350213
Atomization energy at 298.15 K (kcal/mol): -1689.647048634
Atomization enthalpy at 298.15 K (kcal/mol): -1699.129964642
Atomization free energy at 298.15 K (kcal/mol): -1562.650522196