Molecule SMILES: c1nnn(n1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.82773, 1.37578, 1.01203
Dipole moment mu (Debye): 2.8739
Isotropic polarizability alpha (Bohr^3): 61.11
HOMO energy (Hartree): -0.3261
LUMO energy (Hartree): -0.1315
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1027.4851
Zero-point vibrational energy (Hartree): 0.054777
Internal energy at 0 K (Hartree): -463.77021
Internal energy at 298.15 K (Hartree): -463.763287
Enthalpy at 298.15 K (Hartree): -463.762342
Free energy at 298.15 K (Hartree): -463.802456
Heat capacity at 298.15 K (cal/mol K): 23.474
Atomization energy at 0 K (kcal/mol): -1095.465679133
Atomization energy at 298.15 K (kcal/mol): -1100.008844293
Atomization enthalpy at 298.15 K (kcal/mol): -1105.340160757
Atomization free energy at 298.15 K (kcal/mol): -1025.074229549