Molecule SMILES: CC1C(C#N)N1C
Rotational constants A, B, C (GHz): 3.6091, 2.38157, 1.9837
Dipole moment mu (Debye): 3.1103
Isotropic polarizability alpha (Bohr^3): 61.92
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 721.2184
Zero-point vibrational energy (Hartree): 0.124357
Internal energy at 0 K (Hartree): -304.683134
Internal energy at 298.15 K (Hartree): -304.675564
Enthalpy at 298.15 K (Hartree): -304.674619
Free energy at 298.15 K (Hartree): -304.714533
Heat capacity at 298.15 K (cal/mol K): 26.813
Atomization energy at 0 K (kcal/mol): -1430.323934312
Atomization energy at 298.15 K (kcal/mol): -1438.9051198871
Atomization enthalpy at 298.15 K (kcal/mol): -1447.202671394
Atomization free energy at 298.15 K (kcal/mol): -1332.0371996421