Molecule SMILES: COc1cn[nH]c1C#N
Rotational constants A, B, C (GHz): 2.34823, 1.5425, 0.93654
Dipole moment mu (Debye): 3.6923
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1167.8319
Zero-point vibrational energy (Hartree): 0.102686
Internal energy at 0 K (Hartree): -432.884426
Internal energy at 298.15 K (Hartree): -432.876452
Enthalpy at 298.15 K (Hartree): -432.875507
Free energy at 298.15 K (Hartree): -432.917466
Heat capacity at 298.15 K (cal/mol K): 28.398
Atomization energy at 0 K (kcal/mol): -1464.002969851
Atomization energy at 298.15 K (kcal/mol): -1471.442089046
Atomization enthalpy at 298.15 K (kcal/mol): -1479.14538953
Atomization free energy at 298.15 K (kcal/mol): -1367.9840527071