Molecule SMILES: CNc1c(ocn1)C#N
Rotational constants A, B, C (GHz): 2.42876, 1.49985, 0.93461
Dipole moment mu (Debye): 3.991
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1174.4759
Zero-point vibrational energy (Hartree): 0.102354
Internal energy at 0 K (Hartree): -432.907799
Internal energy at 298.15 K (Hartree): -432.899564
Enthalpy at 298.15 K (Hartree): -432.89862
Free energy at 298.15 K (Hartree): -432.941401
Heat capacity at 298.15 K (cal/mol K): 28.652
Atomization energy at 0 K (kcal/mol): -1478.6697377081
Atomization energy at 298.15 K (kcal/mol): -1485.945077054
Atomization enthalpy at 298.15 K (kcal/mol): -1493.649005047
Atomization free energy at 298.15 K (kcal/mol): -1383.003480622