Molecule SMILES: CC1NC1(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.22676, 1.42393, 1.08633
Dipole moment mu (Debye): 4.1434
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1176.8834
Zero-point vibrational energy (Hartree): 0.147617
Internal energy at 0 K (Hartree): -398.085269
Internal energy at 298.15 K (Hartree): -398.076261
Enthalpy at 298.15 K (Hartree): -398.075316
Free energy at 298.15 K (Hartree): -398.1194
Heat capacity at 298.15 K (cal/mol K): 32.92
Atomization energy at 0 K (kcal/mol): -1726.024372873
Atomization energy at 298.15 K (kcal/mol): -1736.369486247
Atomization enthalpy at 298.15 K (kcal/mol): -1746.444770751
Atomization free energy at 298.15 K (kcal/mol): -1604.204168176