Molecule SMILES: CC1C2C3NC2(C#N)C13
Rotational constants A, B, C (GHz): 3.20706, 1.39101, 1.10905
Dipole moment mu (Debye): 4.5235
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1103.9094
Zero-point vibrational energy (Hartree): 0.136768
Internal energy at 0 K (Hartree): -380.789761
Internal energy at 298.15 K (Hartree): -380.782208
Enthalpy at 298.15 K (Hartree): -380.781264
Free energy at 298.15 K (Hartree): -380.821747
Heat capacity at 298.15 K (cal/mol K): 29.323
Atomization energy at 0 K (kcal/mol): -1689.537234559
Atomization energy at 298.15 K (kcal/mol): -1699.9074482931
Atomization enthalpy at 298.15 K (kcal/mol): -1709.390364301
Atomization free energy at 298.15 K (kcal/mol): -1573.3646108621