Molecule SMILES: Cc1nc(co1)CC#N
Rotational constants A, B, C (GHz): 6.07789, 0.88621, 0.78089
Dipole moment mu (Debye): 3.5557
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1388.2758
Zero-point vibrational energy (Hartree): 0.112767
Internal energy at 0 K (Hartree): -416.866919
Internal energy at 298.15 K (Hartree): -416.858545
Enthalpy at 298.15 K (Hartree): -416.8576
Free energy at 298.15 K (Hartree): -416.901018
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -1601.621341132
Atomization energy at 298.15 K (kcal/mol): -1609.69863698
Atomization enthalpy at 298.15 K (kcal/mol): -1617.994933469
Atomization free energy at 298.15 K (kcal/mol): -1499.8895820521