Molecule SMILES: C#CC1CN=CNC=N1
Rotational constants A, B, C (GHz): 2.33777, 1.6661, 1.43101
Dipole moment mu (Debye): 2.8644
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 986.676
Zero-point vibrational energy (Hartree): 0.126016
Internal energy at 0 K (Hartree): -396.898645
Internal energy at 298.15 K (Hartree): -396.890712
Enthalpy at 298.15 K (Hartree): -396.889768
Free energy at 298.15 K (Hartree): -396.931196
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1609.258753171
Atomization energy at 298.15 K (kcal/mol): -1618.5013332321
Atomization enthalpy at 298.15 K (kcal/mol): -1627.391253235
Atomization free energy at 298.15 K (kcal/mol): -1499.818046026