Molecule SMILES: Cn1cnc(c1O)C#N
Rotational constants A, B, C (GHz): 3.47968, 1.32763, 0.96683
Dipole moment mu (Debye): 6.7688
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1134.6866
Zero-point vibrational energy (Hartree): 0.102119
Internal energy at 0 K (Hartree): -432.91933
Internal energy at 298.15 K (Hartree): -432.911031
Enthalpy at 298.15 K (Hartree): -432.910087
Free energy at 298.15 K (Hartree): -432.952847
Heat capacity at 298.15 K (cal/mol K): 29.214
Atomization energy at 0 K (kcal/mol): -1485.905543987
Atomization energy at 298.15 K (kcal/mol): -1493.140722757
Atomization enthalpy at 298.15 K (kcal/mol): -1500.84465075
Atomization free energy at 298.15 K (kcal/mol): -1390.185948636