Molecule SMILES: CC1=C(C)C(NC1)C#N
Rotational constants A, B, C (GHz): 2.43676, 1.35696, 1.03622
Dipole moment mu (Debye): 3.5332
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1219.9683
Zero-point vibrational energy (Hartree): 0.159274
Internal energy at 0 K (Hartree): -382.098436
Internal energy at 298.15 K (Hartree): -382.089011
Enthalpy at 298.15 K (Hartree): -382.088067
Free energy at 298.15 K (Hartree): -382.132731
Heat capacity at 298.15 K (cal/mol K): 34.106
Atomization energy at 0 K (kcal/mol): -1882.89095522
Atomization energy at 298.15 K (kcal/mol): -1893.8635775941
Atomization enthalpy at 298.15 K (kcal/mol): -1904.532485612
Atomization free energy at 298.15 K (kcal/mol): -1754.796288032