Molecule SMILES: c1c(n(nn1)C=O)C#N
Rotational constants A, B, C (GHz): 2.33491, 1.7363, 0.9958
Dipole moment mu (Debye): 1.7947
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.3056
LUMO energy (Hartree): -0.1089
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1049.7586
Zero-point vibrational energy (Hartree): 0.066487
Internal energy at 0 K (Hartree): -447.738081
Internal energy at 298.15 K (Hartree): -447.73095
Enthalpy at 298.15 K (Hartree): -447.730006
Free energy at 298.15 K (Hartree): -447.77025
Heat capacity at 298.15 K (cal/mol K): 24.775
Atomization energy at 0 K (kcal/mol): -1223.908613816
Atomization energy at 298.15 K (kcal/mol): -1229.210437357
Atomization enthalpy at 298.15 K (kcal/mol): -1235.135377335
Atomization free energy at 298.15 K (kcal/mol): -1147.091472072