Molecule SMILES: C#Cc1cnncn1
Rotational constants A, B, C (GHz): 6.37139, 1.59989, 1.27878
Dipole moment mu (Debye): 3.0543
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 856.9385
Zero-point vibrational energy (Hartree): 0.072978
Internal energy at 0 K (Hartree): -356.413133
Internal energy at 298.15 K (Hartree): -356.406914
Enthalpy at 298.15 K (Hartree): -356.40597
Free energy at 298.15 K (Hartree): -356.443578
Heat capacity at 298.15 K (cal/mol K): 22.691
Atomization energy at 0 K (kcal/mol): -1209.128894339
Atomization energy at 298.15 K (kcal/mol): -1215.003633597
Atomization enthalpy at 298.15 K (kcal/mol): -1220.929201084
Atomization free energy at 298.15 K (kcal/mol): -1134.2356951891