Molecule SMILES: CC1C2NC1(C=C2)C#N
Rotational constants A, B, C (GHz): 2.5361, 1.72915, 1.26207
Dipole moment mu (Debye): 4.5176
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1017.8136
Zero-point vibrational energy (Hartree): 0.137263
Internal energy at 0 K (Hartree): -380.835939
Internal energy at 298.15 K (Hartree): -380.828335
Enthalpy at 298.15 K (Hartree): -380.82739
Free energy at 298.15 K (Hartree): -380.867754
Heat capacity at 298.15 K (cal/mol K): 30.035
Atomization energy at 0 K (kcal/mol): -1718.514345161
Atomization energy at 298.15 K (kcal/mol): -1728.852555936
Atomization enthalpy at 298.15 K (kcal/mol): -1738.334844435
Atomization free energy at 298.15 K (kcal/mol): -1602.234417425