Molecule SMILES: Cc1coc(n1)CC#N
Rotational constants A, B, C (GHz): 4.9488, 0.91018, 0.84964
Dipole moment mu (Debye): 3.8827
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1349.967
Zero-point vibrational energy (Hartree): 0.112913
Internal energy at 0 K (Hartree): -416.862407
Internal energy at 298.15 K (Hartree): -416.854099
Enthalpy at 298.15 K (Hartree): -416.853155
Free energy at 298.15 K (Hartree): -416.896474
Heat capacity at 298.15 K (cal/mol K): 29.206
Atomization energy at 0 K (kcal/mol): -1598.7900205241
Atomization energy at 298.15 K (kcal/mol): -1606.9087319661
Atomization enthalpy at 298.15 K (kcal/mol): -1615.205655964
Atomization free energy at 298.15 K (kcal/mol): -1497.038181156