Molecule SMILES: Cc1nc(on1)CN
Rotational constants A, B, C (GHz): 4.9982, 1.40751, 1.127
Dipole moment mu (Debye): 2.2258
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1036.8023
Zero-point vibrational energy (Hartree): 0.119545
Internal energy at 0 K (Hartree): -395.986154
Internal energy at 298.15 K (Hartree): -395.978268
Enthalpy at 298.15 K (Hartree): -395.977324
Free energy at 298.15 K (Hartree): -396.019
Heat capacity at 298.15 K (cal/mol K): 27.504
Atomization energy at 0 K (kcal/mol): -1431.343636437
Atomization energy at 298.15 K (kcal/mol): -1439.725901659
Atomization enthalpy at 298.15 K (kcal/mol): -1448.023453166
Atomization free energy at 298.15 K (kcal/mol): -1330.95913918