Molecule SMILES: NC12CCC1NC2C#N
Rotational constants A, B, C (GHz): 2.47673, 1.43104, 1.29975
Dipole moment mu (Debye): 4.3346
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1071.2201
Zero-point vibrational energy (Hartree): 0.148906
Internal energy at 0 K (Hartree): -398.094545
Internal energy at 298.15 K (Hartree): -398.086137
Enthalpy at 298.15 K (Hartree): -398.085193
Free energy at 298.15 K (Hartree): -398.127669
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -1731.845146357
Atomization energy at 298.15 K (kcal/mol): -1742.566765131
Atomization enthalpy at 298.15 K (kcal/mol): -1752.642677144
Atomization free energy at 298.15 K (kcal/mol): -1609.3930400971