Molecule SMILES: CC1NC(C)(C#N)C1N
Rotational constants A, B, C (GHz): 2.39804, 1.32148, 1.14009
Dipole moment mu (Debye): 5.1674
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1196.8312
Zero-point vibrational energy (Hartree): 0.170425
Internal energy at 0 K (Hartree): -399.320688
Internal energy at 298.15 K (Hartree): -399.310828
Enthalpy at 298.15 K (Hartree): -399.309884
Free energy at 298.15 K (Hartree): -399.355085
Heat capacity at 298.15 K (cal/mol K): 36.806
Atomization energy at 0 K (kcal/mol): -1873.4092942301
Atomization energy at 298.15 K (kcal/mol): -1884.9968754241
Atomization enthalpy at 298.15 K (kcal/mol): -1896.258779447
Atomization free energy at 298.15 K (kcal/mol): -1738.385045155