Molecule SMILES: Cc1nc(c(o1)N)C#N
Rotational constants A, B, C (GHz): 3.11943, 1.294, 0.92057
Dipole moment mu (Debye): 6.0077
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1194.8868
Zero-point vibrational energy (Hartree): 0.101432
Internal energy at 0 K (Hartree): -432.927168
Internal energy at 298.15 K (Hartree): -432.9188
Enthalpy at 298.15 K (Hartree): -432.917855
Free energy at 298.15 K (Hartree): -432.96024
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1490.823959529
Atomization energy at 298.15 K (kcal/mol): -1498.015840178
Atomization enthalpy at 298.15 K (kcal/mol): -1505.719140662
Atomization free energy at 298.15 K (kcal/mol): -1394.825122673