Molecule SMILES: CC1NC(C#N)C1N
Rotational constants A, B, C (GHz): 3.93261, 1.4807, 1.26031
Dipole moment mu (Debye): 3.8496
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 992.1144
Zero-point vibrational energy (Hartree): 0.143234
Internal energy at 0 K (Hartree): -360.029503
Internal energy at 298.15 K (Hartree): -360.021209
Enthalpy at 298.15 K (Hartree): -360.020265
Free energy at 298.15 K (Hartree): -360.062257
Heat capacity at 298.15 K (cal/mol K): 30.434
Atomization energy at 0 K (kcal/mol): -1594.878756927
Atomization energy at 298.15 K (kcal/mol): -1604.782731474
Atomization enthalpy at 298.15 K (kcal/mol): -1614.266274991
Atomization free energy at 298.15 K (kcal/mol): -1481.321590742