Molecule SMILES: CC1NC1CC(N)C#N
Rotational constants A, B, C (GHz): 3.55517, 0.81249, 0.75788
Dipole moment mu (Debye): 5.6435
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1550.6503
Zero-point vibrational energy (Hartree): 0.171456
Internal energy at 0 K (Hartree): -399.31131
Internal energy at 298.15 K (Hartree): -399.301468
Enthalpy at 298.15 K (Hartree): -399.300523
Free energy at 298.15 K (Hartree): -399.346659
Heat capacity at 298.15 K (cal/mol K): 35.82
Atomization energy at 0 K (kcal/mol): -1867.524514828
Atomization energy at 298.15 K (kcal/mol): -1879.1233911841
Atomization enthalpy at 298.15 K (kcal/mol): -1890.384667698
Atomization free energy at 298.15 K (kcal/mol): -1733.097654321