Molecule SMILES: Cc1cnoc1CC#N
Rotational constants A, B, C (GHz): 3.08561, 1.25582, 0.95056
Dipole moment mu (Debye): 2.3945
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1178.8003
Zero-point vibrational energy (Hartree): 0.112459
Internal energy at 0 K (Hartree): -416.822095
Internal energy at 298.15 K (Hartree): -416.813644
Enthalpy at 298.15 K (Hartree): -416.8127
Free energy at 298.15 K (Hartree): -416.856738
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1573.493877716
Atomization energy at 298.15 K (kcal/mol): -1581.5228553711
Atomization enthalpy at 298.15 K (kcal/mol): -1589.8197793691
Atomization free energy at 298.15 K (kcal/mol): -1472.1034835321