Molecule SMILES: CC1=C(CC2NC12)C#N
Rotational constants A, B, C (GHz): 2.91214, 1.3979, 1.0255
Dipole moment mu (Debye): 5.4602
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1147.7312
Zero-point vibrational energy (Hartree): 0.137278
Internal energy at 0 K (Hartree): -380.882176
Internal energy at 298.15 K (Hartree): -380.874152
Enthalpy at 298.15 K (Hartree): -380.873208
Free energy at 298.15 K (Hartree): -380.914723
Heat capacity at 298.15 K (cal/mol K): 30.334
Atomization energy at 0 K (kcal/mol): -1747.528478794
Atomization energy at 298.15 K (kcal/mol): -1757.603135789
Atomization enthalpy at 298.15 K (kcal/mol): -1767.086051797
Atomization free energy at 298.15 K (kcal/mol): -1631.707887646