Molecule SMILES: CC1C(C#N)C2NC12C
Rotational constants A, B, C (GHz): 3.07253, 1.29656, 1.09456
Dipole moment mu (Debye): 5.6675
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1163.3453
Zero-point vibrational energy (Hartree): 0.159028
Internal energy at 0 K (Hartree): -382.051822
Internal energy at 298.15 K (Hartree): -382.042877
Enthalpy at 298.15 K (Hartree): -382.041933
Free energy at 298.15 K (Hartree): -382.08518
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -1853.640250694
Atomization energy at 298.15 K (kcal/mol): -1864.914077388
Atomization enthalpy at 298.15 K (kcal/mol): -1875.582985406
Atomization free energy at 298.15 K (kcal/mol): -1724.957607573