Molecule SMILES: C(C#N)c1nc(on1)N
Rotational constants A, B, C (GHz): 4.17519, 1.00258, 0.87087
Dipole moment mu (Debye): 4.5025
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1254.9554
Zero-point vibrational energy (Hartree): 0.090358
Internal energy at 0 K (Hartree): -448.950051
Internal energy at 298.15 K (Hartree): -448.942193
Enthalpy at 298.15 K (Hartree): -448.941248
Free energy at 298.15 K (Hartree): -448.983267
Heat capacity at 298.15 K (cal/mol K): 28.142
Atomization energy at 0 K (kcal/mol): -1356.579076632
Atomization energy at 298.15 K (kcal/mol): -1363.201806618
Atomization enthalpy at 298.15 K (kcal/mol): -1370.312111097
Atomization free energy at 298.15 K (kcal/mol): -1267.047975039