Molecule SMILES: CC1N(C)C1(C)C#N
Rotational constants A, B, C (GHz): 3.03378, 1.52151, 1.42926
Dipole moment mu (Debye): 5.1193
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 997.0588
Zero-point vibrational energy (Hartree): 0.15164
Internal energy at 0 K (Hartree): -343.972266
Internal energy at 298.15 K (Hartree): -343.962975
Enthalpy at 298.15 K (Hartree): -343.962031
Free energy at 298.15 K (Hartree): -344.005771
Heat capacity at 298.15 K (cal/mol K): 33.112
Atomization energy at 0 K (kcal/mol): -1707.566195638
Atomization energy at 298.15 K (kcal/mol): -1717.733723965
Atomization enthalpy at 298.15 K (kcal/mol): -1727.810263487
Atomization free energy at 298.15 K (kcal/mol): -1588.102914745