Molecule SMILES: CC1NC(C#N)C1(C)C
Rotational constants A, B, C (GHz): 2.38, 1.28084, 1.09845
Dipole moment mu (Debye): 4.6601
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1232.7121
Zero-point vibrational energy (Hartree): 0.181474
Internal energy at 0 K (Hartree): -383.276134
Internal energy at 298.15 K (Hartree): -383.266309
Enthalpy at 298.15 K (Hartree): -383.265365
Free energy at 298.15 K (Hartree): -383.310296
Heat capacity at 298.15 K (cal/mol K): 36.942
Atomization energy at 0 K (kcal/mol): -1994.055429588
Atomization energy at 298.15 K (kcal/mol): -2006.55415385
Atomization enthalpy at 298.15 K (kcal/mol): -2018.409053878
Atomization free energy at 298.15 K (kcal/mol): -1852.506341931