Molecule SMILES: C#CC1CN2N=NC=C12
Rotational constants A, B, C (GHz): 4.3531, 1.21755, 1.03896
Dipole moment mu (Debye): 4.7997
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1098.9536
Zero-point vibrational energy (Hartree): 0.102036
Internal energy at 0 K (Hartree): -395.64829
Internal energy at 298.15 K (Hartree): -395.641115
Enthalpy at 298.15 K (Hartree): -395.640171
Free energy at 298.15 K (Hartree): -395.68031
Heat capacity at 298.15 K (cal/mol K): 26.719
Atomization energy at 0 K (kcal/mol): -1452.50135739
Atomization energy at 298.15 K (kcal/mol): -1460.442483785
Atomization enthalpy at 298.15 K (kcal/mol): -1468.146411778
Atomization free energy at 298.15 K (kcal/mol): -1356.0984047381