Molecule SMILES: Cn1c(nc(n1)C#N)O
Rotational constants A, B, C (GHz): 4.00155, 1.16038, 0.90468
Dipole moment mu (Debye): 6.6259
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1184.8772
Zero-point vibrational energy (Hartree): 0.090573
Internal energy at 0 K (Hartree): -448.967782
Internal energy at 298.15 K (Hartree): -448.959759
Enthalpy at 298.15 K (Hartree): -448.958815
Free energy at 298.15 K (Hartree): -449.001102
Heat capacity at 298.15 K (cal/mol K): 27.992
Atomization energy at 0 K (kcal/mol): -1367.705438711
Atomization energy at 298.15 K (kcal/mol): -1374.224629712
Atomization enthalpy at 298.15 K (kcal/mol): -1381.3355617
Atomization free energy at 298.15 K (kcal/mol): -1278.239598054