Molecule SMILES: CC12NC1C=CC2C#N
Rotational constants A, B, C (GHz): 2.42135, 1.67258, 1.24361
Dipole moment mu (Debye): 5.2513
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1041.9098
Zero-point vibrational energy (Hartree): 0.136895
Internal energy at 0 K (Hartree): -380.868319
Internal energy at 298.15 K (Hartree): -380.860386
Enthalpy at 298.15 K (Hartree): -380.859442
Free energy at 298.15 K (Hartree): -380.900677
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1738.833086581
Atomization energy at 298.15 K (kcal/mol): -1748.9648468951
Atomization enthalpy at 298.15 K (kcal/mol): -1758.447762903
Atomization free energy at 298.15 K (kcal/mol): -1622.893896232