Molecule SMILES: O=C1C=CC2(NC12)C#N
Rotational constants A, B, C (GHz): 4.04792, 1.22394, 1.09935
Dipole moment mu (Debye): 1.2342
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0863
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1053.5806
Zero-point vibrational energy (Hartree): 0.090266
Internal energy at 0 K (Hartree): -415.610011
Internal energy at 298.15 K (Hartree): -415.60295
Enthalpy at 298.15 K (Hartree): -415.602006
Free energy at 298.15 K (Hartree): -415.641666
Heat capacity at 298.15 K (cal/mol K): 26.599
Atomization energy at 0 K (kcal/mol): -1440.751878874
Atomization energy at 298.15 K (kcal/mol): -1447.8759885511
Atomization enthalpy at 298.15 K (kcal/mol): -1454.986920539
Atomization free energy at 298.15 K (kcal/mol): -1350.8574495701