Molecule SMILES: CC1NC(C#N)C1C
Rotational constants A, B, C (GHz): 3.85127, 1.4631, 1.24171
Dipole moment mu (Debye): 4.6278
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1019.8071
Zero-point vibrational energy (Hartree): 0.153954
Internal energy at 0 K (Hartree): -343.983384
Internal energy at 298.15 K (Hartree): -343.974969
Enthalpy at 298.15 K (Hartree): -343.974024
Free energy at 298.15 K (Hartree): -344.016166
Heat capacity at 298.15 K (cal/mol K): 30.936
Atomization energy at 0 K (kcal/mol): -1714.5428407
Atomization energy at 298.15 K (kcal/mol): -1725.260066911
Atomization enthalpy at 298.15 K (kcal/mol): -1735.335978924
Atomization free energy at 298.15 K (kcal/mol): -1594.6258708