Molecule SMILES: c1c(nnn1CC#N)O
Rotational constants A, B, C (GHz): 4.39298, 0.98171, 0.85679
Dipole moment mu (Debye): 2.6158
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1257.6848
Zero-point vibrational energy (Hartree): 0.090206
Internal energy at 0 K (Hartree): -448.925308
Internal energy at 298.15 K (Hartree): -448.917615
Enthalpy at 298.15 K (Hartree): -448.916671
Free energy at 298.15 K (Hartree): -448.958625
Heat capacity at 298.15 K (cal/mol K): 27.406
Atomization energy at 0 K (kcal/mol): -1341.052621445
Atomization energy at 298.15 K (kcal/mol): -1347.7788904161
Atomization enthalpy at 298.15 K (kcal/mol): -1354.889822404
Atomization free energy at 298.15 K (kcal/mol): -1251.584898261