Molecule SMILES: Cn1c(c(nn1)O)C#N
Rotational constants A, B, C (GHz): 2.15673, 1.9087, 1.01911
Dipole moment mu (Debye): 2.0607
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1067.4681
Zero-point vibrational energy (Hartree): 0.090278
Internal energy at 0 K (Hartree): -448.939986
Internal energy at 298.15 K (Hartree): -448.93206
Enthalpy at 298.15 K (Hartree): -448.931116
Free energy at 298.15 K (Hartree): -448.972811
Heat capacity at 298.15 K (cal/mol K): 28.025
Atomization energy at 0 K (kcal/mol): -1350.263198547
Atomization energy at 298.15 K (kcal/mol): -1356.843257921
Atomization enthalpy at 298.15 K (kcal/mol): -1363.954189909
Atomization free energy at 298.15 K (kcal/mol): -1260.486740935