Molecule SMILES: CC1=C(CN(C1)C)C#N
Rotational constants A, B, C (GHz): 2.8098, 1.20488, 0.86675
Dipole moment mu (Debye): 4.4215
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1335.587
Zero-point vibrational energy (Hartree): 0.159004
Internal energy at 0 K (Hartree): -382.097368
Internal energy at 298.15 K (Hartree): -382.088129
Enthalpy at 298.15 K (Hartree): -382.087185
Free energy at 298.15 K (Hartree): -382.131307
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -1882.2207756081
Atomization energy at 298.15 K (kcal/mol): -1893.310114656
Atomization enthalpy at 298.15 K (kcal/mol): -1903.979022674
Atomization free energy at 298.15 K (kcal/mol): -1753.902715216